PubChemLite - Pe(18:3(6z,9z,12z)/0:0) (C23H42NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,12-13,22,25H,2-5,8,11,14-21,24H2,1H3,(H,27,28)/b7-6-,10-9-,13-12-/t22-/m1/s1

InChIKey

QULMFYLWLOKODU-CSLWLMPESA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (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]+	476.27718	213.9
[M+Na]+	498.25912	219.3
[M-H]-	474.26262	209.5
[M+NH4]+	493.30372	214.5
[M+K]+	514.23306	213.0
[M+H-H2O]+	458.26716	203.9
[M+HCOO]-	520.26810	222.2
[M+CH3COO]-	534.28375	233.5
[M+Na-2H]-	496.24457	199.4
[M]+	475.26935	207.7
[M]-	475.27045	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.27718

213.9

[M+Na]+

498.25912

219.3

[M-H]-

474.26262

209.5

[M+NH4]+

493.30372

214.5

[M+K]+

514.23306

213.0

[M+H-H2O]+

458.26716

203.9

[M+HCOO]-

520.26810

222.2

[M+CH3COO]-

534.28375

233.5

[M+Na-2H]-

496.24457

199.4

[M]+

475.26935

207.7

[M]-

475.27045

207.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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