PubChemLite - Pg(18:1(9z)/19:0) (C43H83O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C43H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,40-41,44-45H,3-17,19,21-39H2,1-2H3,(H,48,49)/b20-18-/t40-,41+/m0/s1

InChIKey

AQWQJIDCKUOKAY-RIZVLYKNSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] nonadecanoate

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]+	791.57968	291.6
[M+Na]+	813.56162	290.4
[M-H]-	789.56512	281.3
[M+NH4]+	808.60622	296.4
[M+K]+	829.53556	294.9
[M+H-H2O]+	773.56966	281.1
[M+HCOO]-	835.57060	287.0
[M+CH3COO]-	849.58625	289.6
[M+Na-2H]-	811.54707	267.8
[M]+	790.57185	290.7
[M]-	790.57295	290.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.57968

291.6

[M+Na]+

813.56162

290.4

[M-H]-

789.56512

281.3

[M+NH4]+

808.60622

296.4

[M+K]+

829.53556

294.9

[M+H-H2O]+

773.56966

281.1

[M+HCOO]-

835.57060

287.0

[M+CH3COO]-

849.58625

289.6

[M+Na-2H]-

811.54707

267.8

[M]+

790.57185

290.7

[M]-

790.57295

290.7

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

Pg(18:1(9z)/19:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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