PubChemLite - 2-docosahexaenoyl-glycerol (C25H38O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)CO

InChI

InChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h3-4,6-7,9-10,12-13,15-16,18-19,24,26-27H,2,5,8,11,14,17,20-23H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

NHNGEAQTTQPSCX-KUBAVDMBSA-N

Compound name

1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-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]+	403.28428	207.7
[M+Na]+	425.26622	208.2
[M-H]-	401.26972	202.1
[M+NH4]+	420.31082	203.3
[M+K]+	441.24016	200.0
[M+H-H2O]+	385.27426	200.5
[M+HCOO]-	447.27520	215.0
[M+CH3COO]-	461.29085	218.0
[M+Na-2H]-	423.25167	201.7
[M]+	402.27645	211.4
[M]-	402.27755	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.28428

207.7

[M+Na]+

425.26622

208.2

[M-H]-

401.26972

202.1

[M+NH4]+

420.31082

203.3

[M+K]+

441.24016

200.0

[M+H-H2O]+

385.27426

200.5

[M+HCOO]-

447.27520

215.0

[M+CH3COO]-

461.29085

218.0

[M+Na-2H]-

423.25167

201.7

[M]+

402.27645

211.4

[M]-

402.27755

211.4

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

2-docosahexaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe