N-[(4e,8e)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanamide (C37H71NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(/C=C/CC/C=C(\C)/CCCCCCCCC)O)O

InChI

InChI=1S/C37H71NO4/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-11-9-7-5-2/h27,29-30,34-36,39-41H,4-26,28,31-32H2,1-3H3,(H,38,42)/b30-27+,33-29+

InChIKey

SFUUTBQJLKKRBN-AQENTWCGSA-N

Compound name

N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanamide

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]+	594.545576	258.8
[M+Na]+	616.527518	264.1
[M-H]-	592.531024	248.8
[M+NH4]+	611.572123	257.8
[M+K]+	632.501458	265.9
[M+H-H2O]+	576.535560	256.3
[M+HCOO]-	638.536501	250.6
[M+CH3COO]-	652.552151	262.9
[M+Na-2H]-	614.512966	241.9
[M]+	593.53775142	252.9
[M]-	593.53884858	252.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.545576

258.8

[M+Na]+

616.527518

264.1

[M-H]-

592.531024

248.8

[M+NH4]+

611.572123

257.8

[M+K]+

632.501458

265.9

[M+H-H2O]+

576.535560

256.3

[M+HCOO]-

638.536501

250.6

[M+CH3COO]-

652.552151

262.9

[M+Na-2H]-

614.512966

241.9

[M]+

593.53775142

252.9

[M]-

593.53884858

252.9

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

N-[(4e,8e)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe