PubChemLite - Lysope(0:0/20:3(5z,8z,11z)) (C25H46NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN

InChI

InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1

InChIKey

FJDVENKXPUIXRG-WMTBOZPISA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-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]+	504.30846	221.0
[M+Na]+	526.29040	226.0
[M-H]-	502.29390	215.8
[M+NH4]+	521.33500	221.5
[M+K]+	542.26434	220.6
[M+H-H2O]+	486.29844	210.7
[M+HCOO]-	548.29938	228.5
[M+CH3COO]-	562.31503	239.3
[M+Na-2H]-	524.27585	205.6
[M]+	503.30063	214.7
[M]-	503.30173	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.30846

221.0

[M+Na]+

526.29040

226.0

[M-H]-

502.29390

215.8

[M+NH4]+

521.33500

221.5

[M+K]+

542.26434

220.6

[M+H-H2O]+

486.29844

210.7

[M+HCOO]-

548.29938

228.5

[M+CH3COO]-

562.31503

239.3

[M+Na-2H]-

524.27585

205.6

[M]+

503.30063

214.7

[M]-

503.30173

214.7

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

Lysope(0:0/20:3(5z,8z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe