PubChemLite - Pg(22:1(11z)/17:0) (C45H87O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C45H87O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h20-21,42-43,46-47H,3-19,22-41H2,1-2H3,(H,50,51)/b21-20-/t42-,43+/m0/s1

InChIKey

PFQGRRSCOGKYOG-VHQGHFKLSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] (Z)-docos-11-enoate

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]+	819.61098	298.0
[M+Na]+	841.59292	296.3
[M-H]-	817.59642	286.9
[M+NH4]+	836.63752	302.7
[M+K]+	857.56686	301.8
[M+H-H2O]+	801.60096	287.2
[M+HCOO]-	863.60190	292.6
[M+CH3COO]-	877.61755	294.8
[M+Na-2H]-	839.57837	273.4
[M]+	818.60315	297.4
[M]-	818.60425	297.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

819.61098

298.0

[M+Na]+

841.59292

296.3

[M-H]-

817.59642

286.9

[M+NH4]+

836.63752

302.7

[M+K]+

857.56686

301.8

[M+H-H2O]+

801.60096

287.2

[M+HCOO]-

863.60190

292.6

[M+CH3COO]-

877.61755

294.8

[M+Na-2H]-

839.57837

273.4

[M]+

818.60315

297.4

[M]-

818.60425

297.4

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

Pg(22:1(11z)/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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