PubChemLite - Lpa 18:4 (C21H35O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H35O7P/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/h3-4,6-7,9-10,12-13,20,22H,2,5,8,11,14-19H2,1H3,(H2,24,25,26)/b4-3-,7-6-,10-9-,13-12-

InChIKey

AHLQLKDUCYXYLC-LTKCOYKYSA-N

Compound name

(2-hydroxy-3-phosphonooxypropyl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-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]+	431.21932	200.6
[M+Na]+	453.20126	205.2
[M-H]-	429.20476	195.7
[M+NH4]+	448.24586	201.4
[M+K]+	469.17520	199.0
[M+H-H2O]+	413.20930	191.4
[M+HCOO]-	475.21024	211.8
[M+CH3COO]-	489.22589	219.0
[M+Na-2H]-	451.18671	187.6
[M]+	430.21149	196.6
[M]-	430.21259	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.21932

200.6

[M+Na]+

453.20126

205.2

[M-H]-

429.20476

195.7

[M+NH4]+

448.24586

201.4

[M+K]+

469.17520

199.0

[M+H-H2O]+

413.20930

191.4

[M+HCOO]-

475.21024

211.8

[M+CH3COO]-

489.22589

219.0

[M+Na-2H]-

451.18671

187.6

[M]+

430.21149

196.6

[M]-

430.21259

196.6

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

Lpa 18:4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe