PubChemLite - 1-arachidonoyl lpa (C23H39O7P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)O

InChI

InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1

InChIKey

XBFQFMCUPHZKTI-NZRYSPDRSA-N

Compound name

[(2R)-2-hydroxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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]+	459.25063	207.8
[M+Na]+	481.23257	212.0
[M-H]-	457.23607	202.2
[M+NH4]+	476.27717	208.5
[M+K]+	497.20651	206.7
[M+H-H2O]+	441.24061	198.3
[M+HCOO]-	503.24155	218.2
[M+CH3COO]-	517.25720	224.9
[M+Na-2H]-	479.21802	193.9
[M]+	458.24280	203.7
[M]-	458.24390	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.25063

207.8

[M+Na]+

481.23257

212.0

[M-H]-

457.23607

202.2

[M+NH4]+

476.27717

208.5

[M+K]+

497.20651

206.7

[M+H-H2O]+

441.24061

198.3

[M+HCOO]-

503.24155

218.2

[M+CH3COO]-

517.25720

224.9

[M+Na-2H]-

479.21802

193.9

[M]+

458.24280

203.7

[M]-

458.24390

203.7

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

1-arachidonoyl lpa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe