PubChemLite - Schembl6343705 (C25H43O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h6-7,9-10,12-13,15-16,24,26H,2-5,8,11,14,17-23H2,1H3,(H2,28,29,30)/b7-6-,10-9-,13-12-,16-15-

InChIKey

KSDVXYAHZXLGDS-DOFZRALJSA-N

Compound name

(2-hydroxy-3-phosphonooxypropyl) (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	487.28191	215.0
[M+Na]+	509.26385	218.8
[M-H]-	485.26735	208.5
[M+NH4]+	504.30845	215.6
[M+K]+	525.23779	214.3
[M+H-H2O]+	469.27189	205.2
[M+HCOO]-	531.27283	224.5
[M+CH3COO]-	545.28848	230.8
[M+Na-2H]-	507.24930	200.1
[M]+	486.27408	210.7
[M]-	486.27518	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.28191

215.0

[M+Na]+

509.26385

218.8

[M-H]-

485.26735

208.5

[M+NH4]+

504.30845

215.6

[M+K]+

525.23779

214.3

[M+H-H2O]+

469.27189

205.2

[M+HCOO]-

531.27283

224.5

[M+CH3COO]-

545.28848

230.8

[M+Na-2H]-

507.24930

200.1

[M]+

486.27408

210.7

[M]-

486.27518

210.7

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

Schembl6343705

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe