PubChemLite - Lipid a 1,4'-bis(2-aminoethyl diphosphate) (e. coli) (C98H190N4O31P4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OP(=O)(O)OCCN)CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C98H190N4O31P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(109)125-82(66-60-54-48-42-35-29-23-17-11-5)76-90(111)129-96-92(102-86(107)75-81(65-59-53-47-41-34-28-22-16-10-4)124-87(108)67-61-55-49-43-36-30-24-18-12-6)97(126-83(77-103)94(96)130-136(117,118)132-134(113,114)122-71-69-99)121-78-84-93(112)95(128-89(110)74-80(105)64-58-52-46-40-33-27-21-15-9-3)91(98(127-84)131-137(119,120)133-135(115,116)123-72-70-100)101-85(106)73-79(104)63-57-51-45-39-32-26-20-14-8-2/h79-84,91-98,103-105,112H,7-78,99-100H2,1-6H3,(H,101,106)(H,102,107)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/t79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1

InChIKey

DLIPKPGPWQYBIG-QCNFZHBJSA-N

Compound name

[(2R,3R,4R,5S,6R)-2-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-[[(2R,3R,4R,5S,6R)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	2044.2438	455.4
[M+Na]+	2066.2257	449.7
[M-H]-	2042.2292	465.0
[M+NH4]+	2061.2703	453.5
[M+K]+	2082.1997	439.3
[M+H-H2O]+	2026.2338	438.0
[M+HCOO]-	2088.2347	450.4
[M+CH3COO]-	2102.2504	448.8
[M+Na-2H]-	2064.2112	491.5
[M]+	2043.2360	436.1
[M]-	2043.2370	436.1

Lipid a 1,4'-bis(2-aminoethyl diphosphate) (e. coli)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe