PubChemLite - Pg(20:1(11z)/16:0) (C42H81O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,39-40,43-44H,3-16,19-38H2,1-2H3,(H,47,48)/b18-17-/t39-,40+/m0/s1

InChIKey

PUGMHJAVLIDYFL-QVEKJMDDSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (Z)-icos-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]+	777.56404	288.4
[M+Na]+	799.54598	287.3
[M-H]-	775.54948	278.5
[M+NH4]+	794.59058	293.2
[M+K]+	815.51992	291.5
[M+H-H2O]+	759.55402	278.0
[M+HCOO]-	821.55496	284.2
[M+CH3COO]-	835.57061	287.1
[M+Na-2H]-	797.53143	265.0
[M]+	776.55621	287.4
[M]-	776.55731	287.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.56404

288.4

[M+Na]+

799.54598

287.3

[M-H]-

775.54948

278.5

[M+NH4]+

794.59058

293.2

[M+K]+

815.51992

291.5

[M+H-H2O]+

759.55402

278.0

[M+HCOO]-

821.55496

284.2

[M+CH3COO]-

835.57061

287.1

[M+Na-2H]-

797.53143

265.0

[M]+

776.55621

287.4

[M]-

776.55731

287.4

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

Pg(20:1(11z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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