CID 169492863

Wjw

Structural Information

Molecular Formula
C114H200N3O54P2
SMILES
CCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@]34C[C@H]([C@H]([C@H]([O+]3C4(O)O)[C@@H](CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)NC(=O)C)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCC)OC(=O)CCCCCC)OC(=O)C[C@@H](CCCCC)O)O)NC(=O)C[C@H](CCCCCCC)OC(=O)C[C@@H](CCCCCCCCC)O
InChI
InChI=1S/C114H199N3O54P2/c1-9-16-23-29-32-33-36-40-47-54-85(131)157-73(52-45-39-35-31-25-18-11-3)59-88(134)163-102-91(117-83(129)58-72(51-44-37-26-19-12-4)158-86(132)55-70(123)49-42-38-34-30-24-17-10-2)106(154-66-80-93(136)101(162-87(133)56-69(122)48-41-22-15-7)90(108(160-80)170-173(151,152)153)116-82(128)57-71(50-43-27-20-13-5)156-84(130)53-46-28-21-14-6)161-81(100(102)169-172(148,149)150)67-155-111(109(142)143)61-79(165-112(110(144)145)60-74(124)92(135)97(166-112)75(125)63-118)99(98(167-111)76(126)64-119)168-113-62-78(94(137)104(77(127)65-120)171(113)114(113,146)147)159-107-89(115-68(8)121)95(138)96(139)103(164-107)105(140)141/h69-81,89-104,106-108,118-120,122-127,135-139,146-147H,9-67H2,1-8H3,(H9-,115,116,117,121,128,129,140,141,142,143,144,145,148,149,150,151,152,153)/p+1/t69-,70-,71-,72+,73+,74-,75-,76-,77-,78-,79-,80-,81-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103+,104-,106-,107-,108-,111-,112-,113-/m1/s1
InChIKey
HXWLNGIEISXIBW-XVQLVVLLSA-O
Compound name
(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-5-[[(2R,3R,4R,6R)-4-[(2R,3R,4R,5S,6S)-3-acetamido-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-3,7,7-trihydroxy-1-oxoniabicyclo[4.1.0]heptan-6-yl]oxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-4-[(3S)-3-dodecanoyloxydodecanoyl]oxy-6-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-heptanoyloxynonanoyl]amino]-3-hydroxy-4-[(3R)-3-hydroxyoctanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3S)-3-[(3R)-3-hydroxydodecanoyl]oxydecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2537.247 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2538.2543 441.3
[M+Na]+ 2560.2362 436.1
[M-H]- 2536.2397 457.5
[M+NH4]+ 2555.2808 440.2
[M+K]+ 2576.2102 427.9
[M+H-H2O]+ 2520.2443 426.2
[M+HCOO]- 2582.2452 436.9
[M+CH3COO]- 2596.2609 434.7
[M+Na-2H]- 2558.2217 476.7
[M]+ 2537.2465 410.7
[M]- 2537.2475 410.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.