CID 9776848

Lauroyl-kdo2-lipid iva

Structural Information

Molecular Formula
C96H176N2O38P2
SMILES
CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H](OC([C@H](C1OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO[C@H]2[C@H](C([C@@H](C(O2)CO[C@@]3(C[C@H]([C@H](C(O3)[C@@H](CO)O)O)O[C@@]4(CC([C@H](C(O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OP(=O)(O)O)O
InChI
InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/t66-,67-,68-,69-,70?,71-,72-,73-,74?,75?,81+,82+,83-,84-,85-,86?,87?,88-,89?,90?,91-,92-,95-,96-/m1/s1
InChIKey
JVUUYJGQIVCMIU-BKRVPYRZSA-N
Compound name
(2R,5R)-2-[(2R,4R,5R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(3S,5S,6R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(3S,5S,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

72
Patents

2027.1376 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2028.1449 436.1
[M+Na]+ 2050.1268 428.0
[M-H]- 2026.1303 447.9
[M+NH4]+ 2045.1714 434.3
[M+K]+ 2066.1008 420.6
[M+H-H2O]+ 2010.1349 422.3
[M+HCOO]- 2072.1358 431.5
[M+CH3COO]- 2086.1515 430.2
[M+Na-2H]- 2048.1123 474.5
[M]+ 2027.1371 415.2
[M]- 2027.1381 415.2
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.