PubChemLite - 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]+	431.31560	211.4
[M+Na]+	453.29754	215.5
[M+NH4]+	448.34214	210.2
[M+K]+	469.27148	212.7
[M-H]-	429.30104	202.1
[M+Na-2H]-	451.28299	215.1
[M]+	430.30777	208.9
[M]-	430.30887	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.31560

211.4

[M+Na]+

453.29754

215.5

[M+NH4]+

448.34214

210.2

[M+K]+

469.27148

212.7

[M-H]-

429.30104

202.1

[M+Na-2H]-

451.28299

215.1

[M]+

430.30777

208.9

[M]-

430.30887

208.9

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

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