PubChemLite - Campylobacter jejuni lipid a (C102H198N6O23P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OCN)CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)OCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C102H198N6O23P2/c1-7-13-19-25-31-37-39-41-43-49-55-61-67-73-93(116)126-85(71-65-59-53-47-35-29-23-17-11-5)77-91(114)106-96-98(108-92(115)78-86(72-66-60-54-48-36-30-24-18-12-6)127-94(117)74-68-62-56-50-44-42-40-38-32-26-20-14-8-2)101(128-87(79-109)100(96)130-132(119,120)124-81-103)123-80-88-99(118)95(105-89(112)75-83(110)69-63-57-51-45-33-27-21-15-9-3)97(102(129-88)131-133(121,122)125-82-104)107-90(113)76-84(111)70-64-58-52-46-34-28-22-16-10-4/h83-88,95-102,109-111,118H,7-82,103-104H2,1-6H3,(H,105,112)(H,106,114)(H,107,113)(H,108,115)(H,119,120)(H,121,122)/t83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-/m1/s1

InChIKey

ZCHOJFXCPMJFBJ-WXXRDRBDSA-N

Compound name

[(3R)-1-[[(2R,3R,4R,5S,6R)-5-[aminomethoxy(hydroxy)phosphoryl]oxy-2-[[(2R,3S,4R,5R,6R)-6-[aminomethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-4,5-bis[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-4-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1938.4056	459.6
[M+Na]+	1960.3875	453.1
[M-H]-	1936.3910	464.7
[M+NH4]+	1955.4321	457.4
[M+K]+	1976.3615	444.7
[M+H-H2O]+	1920.3956	440.2
[M+HCOO]-	1982.3965	454.0
[M+CH3COO]-	1996.4122	452.3
[M+Na-2H]-	1958.3730	498.8
[M]+	1937.3978	454.4
[M]-	1937.3988	454.4

Campylobacter jejuni lipid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe