PubChemLite - Lpi(18:0/0:0) (C27H53O12P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O

InChI

InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22?,23-,24+,25-,26-,27?/m1/s1

InChIKey

MXAFDFDAIFZFET-QIEOIKHQSA-N

Compound name

[(2R)-2-hydroxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate

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]+	601.33473	242.0
[M+Na]+	623.31667	236.9
[M-H]-	599.32017	235.8
[M+NH4]+	618.36127	236.4
[M+K]+	639.29061	234.2
[M+H-H2O]+	583.32471	227.7
[M+HCOO]-	645.32565	246.4
[M+CH3COO]-	659.34130	249.5
[M+Na-2H]-	621.30212	219.3
[M]+	600.32690	234.6
[M]-	600.32800	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.33473

242.0

[M+Na]+

623.31667

236.9

[M-H]-

599.32017

235.8

[M+NH4]+

618.36127

236.4

[M+K]+

639.29061

234.2

[M+H-H2O]+

583.32471

227.7

[M+HCOO]-

645.32565

246.4

[M+CH3COO]-

659.34130

249.5

[M+Na-2H]-

621.30212

219.3

[M]+

600.32690

234.6

[M]-

600.32800

234.6

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

Lpi(18:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe