PubChemLite - Pg(18:1(9z)/18:0) (C42H81O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H81O10P/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/h17,19,39-40,43-44H,3-16,18,20-38H2,1-2H3,(H,47,48)/b19-17-/t39-,40+/m0/s1

InChIKey

URDBSUCIYKJPCG-INSSKLQOSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 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]+	777.56404	287.7
[M+Na]+	799.54598	287.5
[M+NH4]+	794.59058	292.6
[M+K]+	815.51992	289.5
[M-H]-	775.54948	277.2
[M+Na-2H]-	797.53143	285.8
[M]+	776.55621	285.7
[M]-	776.55731	285.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.56404

287.7

[M+Na]+

799.54598

287.5

[M+NH4]+

794.59058

292.6

[M+K]+

815.51992

289.5

[M-H]-

775.54948

277.2

[M+Na-2H]-

797.53143

285.8

[M]+

776.55621

285.7

[M]-

776.55731

285.7

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)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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