PubChemLite - Chembl2110296 (C25H43NO2)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C)C(=O)N[C@@H](C)CO

InChI

InChI=1S/C25H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(3,4)24(28)26-23(2)22-27/h9-10,12-13,15-16,18-19,23,27H,5-8,11,14,17,20-22H2,1-4H3,(H,26,28)/b10-9-,13-12-,16-15-,19-18-/t23-/m0/s1

InChIKey

DWIDPHSUBSOTHT-HRJYBQMVSA-N

Compound name

(5Z,8Z,11Z,14Z)-N-[(2S)-1-hydroxypropan-2-yl]-2,2-dimethylicosa-5,8,11,14-tetraenamide

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]+	390.33666	208.5
[M+Na]+	412.31860	208.4
[M-H]-	388.32210	204.5
[M+NH4]+	407.36320	209.6
[M+K]+	428.29254	201.7
[M+H-H2O]+	372.32664	201.6
[M+HCOO]-	434.32758	219.3
[M+CH3COO]-	448.34323	224.7
[M+Na-2H]-	410.30405	203.9
[M]+	389.32883	211.5
[M]-	389.32993	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.33666

208.5

[M+Na]+

412.31860

208.4

[M-H]-

388.32210

204.5

[M+NH4]+

407.36320

209.6

[M+K]+

428.29254

201.7

[M+H-H2O]+

372.32664

201.6

[M+HCOO]-

434.32758

219.3

[M+CH3COO]-

448.34323

224.7

[M+Na-2H]-

410.30405

203.9

[M]+

389.32883

211.5

[M]-

389.32993

211.5

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

Chembl2110296

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe