PubChemLite - Pg(p-16:0/13:0) (C35H69O9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCC

InChI

InChI=1S/C35H69O9P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-41-31-34(32-43-45(39,40)42-30-33(37)29-36)44-35(38)27-25-23-21-19-14-12-10-8-6-4-2/h26,28,33-34,36-37H,3-25,27,29-32H2,1-2H3,(H,39,40)/b28-26-/t33-,34+/m0/s1

InChIKey

ZRWUZLVSNTVIHD-BNNUBUKUSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] tridecanoate

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]+	665.47518	263.7
[M+Na]+	687.45712	263.2
[M-H]-	663.46062	253.5
[M+NH4]+	682.50172	265.9
[M+K]+	703.43106	264.5
[M+H-H2O]+	647.46516	253.2
[M+HCOO]-	709.46610	263.9
[M+CH3COO]-	723.48175	267.4
[M+Na-2H]-	685.44257	242.4
[M]+	664.46735	261.1
[M]-	664.46845	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.47518

263.7

[M+Na]+

687.45712

263.2

[M-H]-

663.46062

253.5

[M+NH4]+

682.50172

265.9

[M+K]+

703.43106

264.5

[M+H-H2O]+

647.46516

253.2

[M+HCOO]-

709.46610

263.9

[M+CH3COO]-

723.48175

267.4

[M+Na-2H]-

685.44257

242.4

[M]+

664.46735

261.1

[M]-

664.46845

261.1

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

Pg(p-16:0/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe