Pg(p-16:0/18:3(9z,12z,15z)) (C40H73O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H73O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,31,33,38-39,41-42H,3-4,6,8-10,12,14-16,18,20-30,32,34-37H2,1-2H3,(H,44,45)/b7-5-,13-11-,19-17-,33-31-/t38-,39+/m0/s1

InChIKey

CRBKJNRPUGKWES-AHQNGQGWSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	729.506476	273.6
[M+Na]+	751.488418	274.1
[M-H]-	727.491924	264.0
[M+NH4]+	746.533023	276.7
[M+K]+	767.462358	276.1
[M+H-H2O]+	711.496460	262.8
[M+HCOO]-	773.497401	274.4
[M+CH3COO]-	787.513051	277.2
[M+Na-2H]-	749.473866	251.9
[M]+	728.49865142	270.9
[M]-	728.49974858	270.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.506476

273.6

[M+Na]+

751.488418

274.1

[M-H]-

727.491924

264.0

[M+NH4]+

746.533023

276.7

[M+K]+

767.462358

276.1

[M+H-H2O]+

711.496460

262.8

[M+HCOO]-

773.497401

274.4

[M+CH3COO]-

787.513051

277.2

[M+Na-2H]-

749.473866

251.9

[M]+

728.49865142

270.9

[M]-

728.49974858

270.9

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

Pg(p-16:0/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe