PubChemLite - Lysopa(18:3(6z,9z,12z)/0:0) (C21H37O7P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)O)O

InChI

InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,12-13,20,22H,2-5,8,11,14-19H2,1H3,(H2,24,25,26)/b7-6-,10-9-,13-12-

InChIKey

KWFUSJZUJLGPTO-QNEBEIHSSA-N

Compound name

(2-hydroxy-3-phosphonooxypropyl) (6Z,9Z,12Z)-octadeca-6,9,12-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]+	433.23498	202.6
[M+Na]+	455.21692	206.6
[M-H]-	431.22042	196.9
[M+NH4]+	450.26152	203.0
[M+K]+	471.19086	200.9
[M+H-H2O]+	415.22496	193.3
[M+HCOO]-	477.22590	212.9
[M+CH3COO]-	491.24155	220.5
[M+Na-2H]-	453.20237	189.1
[M]+	432.22715	198.8
[M]-	432.22825	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.23498

202.6

[M+Na]+

455.21692

206.6

[M-H]-

431.22042

196.9

[M+NH4]+

450.26152

203.0

[M+K]+

471.19086

200.9

[M+H-H2O]+

415.22496

193.3

[M+HCOO]-

477.22590

212.9

[M+CH3COO]-

491.24155

220.5

[M+Na-2H]-

453.20237

189.1

[M]+

432.22715

198.8

[M]-

432.22825

198.8

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

Lysopa(18:3(6z,9z,12z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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