PubChemLite - Alkalimonas delamerensis lipid a hepta-acyl form (C98H184N2O26P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)C[C@@H](CCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C98H184N2O26P2/c1-8-15-22-29-36-38-39-40-41-43-50-57-64-71-88(107)120-81(68-61-54-47-34-27-20-13-6)75-90(109)124-96-92(100-85(104)74-80(67-60-53-46-33-26-19-12-5)119-87(106)70-63-56-49-42-37-30-23-16-9-2)97(121-82(76-101)94(96)125-127(111,112)113)117-77-83-93(110)95(123-89(108)72-78(102)65-58-51-44-31-24-17-10-3)91(98(122-83)126-128(114,115)116)99-84(103)73-79(66-59-52-45-32-25-18-11-4)118-86(105)69-62-55-48-35-28-21-14-7/h78-83,91-98,101-102,110H,8-77H2,1-7H3,(H,99,103)(H,100,104)(H2,111,112,113)(H2,114,115,116)/t78-,79-,80-,81-,82-,83-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1

InChIKey

JQIOIQPEZLEUHY-JLKCGWFUSA-N

Compound name

[(3R)-1-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-decanoyloxydodecanoyl]amino]-3-hydroxy-4-[(3R)-3-hydroxydodecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-[[(3R)-3-dodecanoyloxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl]oxy-1-oxododecan-3-yl] hexadecanoate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1868.2685	438.3
[M+Na]+	1890.2504	433.1
[M-H]-	1866.2539	445.4
[M+NH4]+	1885.2950	436.9
[M+K]+	1906.2244	420.1
[M+H-H2O]+	1850.2585	420.7
[M+HCOO]-	1912.2594	434.4
[M+CH3COO]-	1926.2751	433.4
[M+Na-2H]-	1888.2359	472.8
[M]+	1867.2607	434.8
[M]-	1867.2617	434.8

Alkalimonas delamerensis lipid a hepta-acyl form

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe