PubChemLite - Pg(17:1(9z)/0:0) (C23H45O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-18-22(26)20-32-33(28,29)31-19-21(25)17-24/h8-9,21-22,24-26H,2-7,10-20H2,1H3,(H,28,29)/b9-8-/t21-,22+/m0/s1

InChIKey

HSPWLAMZJUXRME-LAUSPLOCSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-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]+	497.28740	220.2
[M+Na]+	519.26934	220.8
[M-H]-	495.27284	214.2
[M+NH4]+	514.31394	220.4
[M+K]+	535.24328	217.2
[M+H-H2O]+	479.27738	209.9
[M+HCOO]-	541.27832	223.6
[M+CH3COO]-	555.29397	231.9
[M+Na-2H]-	517.25479	203.4
[M]+	496.27957	216.0
[M]-	496.28067	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.28740

220.2

[M+Na]+

519.26934

220.8

[M-H]-

495.27284

214.2

[M+NH4]+

514.31394

220.4

[M+K]+

535.24328

217.2

[M+H-H2O]+

479.27738

209.9

[M+HCOO]-

541.27832

223.6

[M+CH3COO]-

555.29397

231.9

[M+Na-2H]-

517.25479

203.4

[M]+

496.27957

216.0

[M]-

496.28067

216.0

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

Pg(17:1(9z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe