PubChemLite - Schembl15526118 (C29H39NO)

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)NCC1=CC=CC=C1

InChI

InChI=1S/C29H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30-27-28-24-21-20-22-25-28/h3-4,6-7,9-10,12-13,15-16,18-22,24-25H,2,5,8,11,14,17,23,26-27H2,1H3,(H,30,31)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

QGOQGFAWRREGIL-KUBAVDMBSA-N

Compound name

(4Z,7Z,10Z,13Z,16Z,19Z)-N-benzyldocosa-4,7,10,13,16,19-hexaenamide

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]+	418.31044	213.3
[M+Na]+	440.29238	213.5
[M-H]-	416.29588	213.3
[M+NH4]+	435.33698	223.0
[M+K]+	456.26632	203.3
[M+H-H2O]+	400.30042	203.9
[M+HCOO]-	462.30136	232.8
[M+CH3COO]-	476.31701	228.9
[M+Na-2H]-	438.27783	209.9
[M]+	417.30261	215.0
[M]-	417.30371	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.31044

213.3

[M+Na]+

440.29238

213.5

[M-H]-

416.29588

213.3

[M+NH4]+

435.33698

223.0

[M+K]+

456.26632

203.3

[M+H-H2O]+

400.30042

203.9

[M+HCOO]-

462.30136

232.8

[M+CH3COO]-

476.31701

228.9

[M+Na-2H]-

438.27783

209.9

[M]+

417.30261

215.0

[M]-

417.30371

215.0

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

Schembl15526118

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe