PubChemLite - Pg(18:0/18:2(9z,12z)) (C42H79O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39-40,43-44H,3-11,13,15-17,19,21-38H2,1-2H3,(H,47,48)/b14-12-,20-18-/t39-,40+/m0/s1

InChIKey

JPRWHUSRRGNLOV-KKUBIFFLSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]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]+	775.54838	286.2
[M+Na]+	797.53032	285.7
[M-H]-	773.53382	277.2
[M+NH4]+	792.57492	291.3
[M+K]+	813.50426	289.5
[M+H-H2O]+	757.53836	275.9
[M+HCOO]-	819.53930	282.9
[M+CH3COO]-	833.55495	285.9
[M+Na-2H]-	795.51577	263.3
[M]+	774.54055	285.0
[M]-	774.54165	285.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.54838

286.2

[M+Na]+

797.53032

285.7

[M-H]-

773.53382

277.2

[M+NH4]+

792.57492

291.3

[M+K]+

813.50426

289.5

[M+H-H2O]+

757.53836

275.9

[M+HCOO]-

819.53930

282.9

[M+CH3COO]-

833.55495

285.9

[M+Na-2H]-

795.51577

263.3

[M]+

774.54055

285.0

[M]-

774.54165

285.0

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

Pg(18:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe