CID 656478

(beta-l-ara4n)2-(kdo)2-lipid a

Structural Information

Molecular Formula
C120H220N4O45P2
SMILES
CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(C(OC(C1OP(=O)(O)OC2C(C(C(CO2)N)O)O)COC3(CC(C(C(O3)C(CO)O)O)OC4(CC(C(C(O4)C(CO)O)O)O)C(=O)O)C(=O)O)OCC5C(C(C(C(O5)OP(=O)(O)OC6C(C(C(CO6)N)O)O)NC(=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C120H220N4O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(135)158-84(66-60-54-48-42-35-29-23-17-11-5)72-98(137)162-112-100(124-94(133)71-83(65-59-53-47-41-34-28-22-16-10-4)157-95(134)67-61-55-49-43-36-30-24-18-12-6)113(160-92(110(112)166-170(149,150)168-115-106(143)101(138)85(121)77-153-115)80-156-119(117(145)146)74-90(104(141)109(164-119)89(131)76-126)163-120(118(147)148)73-87(129)103(140)108(165-120)88(130)75-125)155-79-91-105(142)111(161-97(136)70-82(128)64-58-52-46-40-33-27-21-15-9-3)99(123-93(132)69-81(127)63-57-51-45-39-32-26-20-14-8-2)114(159-91)167-171(151,152)169-116-107(144)102(139)86(122)78-154-116/h81-92,99-116,125-131,138-144H,7-80,121-122H2,1-6H3,(H,123,132)(H,124,133)(H,145,146)(H,147,148)(H,149,150)(H,151,152)
InChIKey
RYVJLJVPSMBXLB-UHFFFAOYSA-N
Compound name
2-[2-[[3-[(5-amino-3,4-dihydroxyoxan-2-yl)oxy-hydroxyphosphoryl]oxy-6-[[6-[(5-amino-3,4-dihydroxyoxan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-5-(3-dodecanoyloxytetradecanoylamino)-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

2499.4524 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2500.4597 470.4
[M+Na]+ 2522.4416 463.1
[M-H]- 2498.4451 484.9
[M+NH4]+ 2517.4862 468.5
[M+K]+ 2538.4156 456.8
[M+H-H2O]+ 2482.4497 457.3
[M+HCOO]- 2544.4506 464.6
[M+CH3COO]- 2558.4663 462.0
[M+Na-2H]- 2520.4271 511.0
[M]+ 2499.4519 439.8
[M]- 2499.4529 439.8
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.