Chebi:149557 (C27H42O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO)O

InChI

InChI=1S/C27H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,28-29H,2,5,8,11,14,17,20-25H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m0/s1

InChIKey

SPDDTJMNQZVMGO-FJXNLOIUSA-N

Compound name

[(2S)-2,3-dihydroxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate

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]+	431.315596	216.2
[M+Na]+	453.297538	219.2
[M-H]-	429.301044	201.9
[M+NH4]+	448.342143	210.4
[M+K]+	469.271478	207.2
[M+H-H2O]+	413.305580	208.7
[M+HCOO]-	475.306521	221.4
[M+CH3COO]-	489.322171	223.9
[M+Na-2H]-	451.282986	209.2
[M]+	430.30777142	208.8
[M]-	430.30886858	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.315596

216.2

[M+Na]+

453.297538

219.2

[M-H]-

429.301044

201.9

[M+NH4]+

448.342143

210.4

[M+K]+

469.271478

207.2

[M+H-H2O]+

413.305580

208.7

[M+HCOO]-

475.306521

221.4

[M+CH3COO]-

489.322171

223.9

[M+Na-2H]-

451.282986

209.2

[M]+

430.30777142

208.8

[M]-

430.30886858

208.8

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

Chebi:149557

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe