PubChemLite - Cl(i-12:0/a-13:0/a-21:0/i-13:0)[rac] (C68H132O17P2)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC)O)OC(=O)CCCCCCCCCC(C)C

InChI

InChI=1S/C68H132O17P2/c1-9-60(7)46-38-30-21-17-15-13-11-12-14-16-18-22-32-40-48-65(70)78-54-63(84-67(72)50-42-34-23-19-20-28-36-44-58(3)4)56-82-86(74,75)80-52-62(69)53-81-87(76,77)83-57-64(55-79-66(71)49-41-33-26-24-29-37-45-59(5)6)85-68(73)51-43-35-27-25-31-39-47-61(8)10-2/h58-64,69H,9-57H2,1-8H3,(H,74,75)(H,76,77)/t60?,61?,62-,63-,64-/m1/s1

InChIKey

BJLGBMLIYAUPPQ-UCBAECANSA-N

Compound name

[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1283.9012	410.3
[M+Na]+	1305.8831	404.7
[M-H]-	1281.8866	407.2
[M+NH4]+	1300.9277	432.6
[M+K]+	1321.8571	421.2
[M+H-H2O]+	1265.8912	394.0
[M+HCOO]-	1327.8921	380.0
[M+CH3COO]-	1341.9078	359.3
[M+Na-2H]-	1303.8686	377.0
[M]+	1282.8934	432.1
[M]-	1282.8944	432.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1283.9012

410.3

[M+Na]+

1305.8831

404.7

[M-H]-

1281.8866

407.2

[M+NH4]+

1300.9277

432.6

[M+K]+

1321.8571

421.2

[M+H-H2O]+

1265.8912

394.0

[M+HCOO]-

1327.8921

380.0

[M+CH3COO]-

1341.9078

359.3

[M+Na-2H]-

1303.8686

377.0

[M]+

1282.8934

432.1

[M]-

1282.8944

432.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cl(i-12:0/a-13:0/a-21:0/i-13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe