PubChemLite - Pg(12:0/17:2(9z,12z)) (C35H65O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H65O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-35(39)45-33(31-44-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,32-33,36-37H,3-8,10,12-13,16-31H2,1-2H3,(H,40,41)/b11-9-,15-14-/t32-,33+/m0/s1

InChIKey

IXTQNSDMUHGQRK-JWLQLNDYSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate

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]+	677.43878	263.3
[M+Na]+	699.42072	264.0
[M-H]-	675.42422	256.9
[M+NH4]+	694.46532	268.5
[M+K]+	715.39466	264.8
[M+H-H2O]+	659.42876	253.6
[M+HCOO]-	721.42970	262.7
[M+CH3COO]-	735.44535	267.4
[M+Na-2H]-	697.40617	243.2
[M]+	676.43095	261.3
[M]-	676.43205	261.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.43878

263.3

[M+Na]+

699.42072

264.0

[M-H]-

675.42422

256.9

[M+NH4]+

694.46532

268.5

[M+K]+

715.39466

264.8

[M+H-H2O]+

659.42876

253.6

[M+HCOO]-

721.42970

262.7

[M+CH3COO]-

735.44535

267.4

[M+Na-2H]-

697.40617

243.2

[M]+

676.43095

261.3

[M]-

676.43205

261.3

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

Pg(12:0/17:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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