PubChemLite - Chebi:169938 (C21H29NO4)

Structural Information

Molecular Formula

SMILES

C/C=C/C=C/C=C/C[C@H](C)CC/C=C(\C)/C(=C/1\C(=O)[C@@H](NC1=O)CO)/O

InChI

InChI=1S/C21H29NO4/c1-4-5-6-7-8-9-11-15(2)12-10-13-16(3)19(24)18-20(25)17(14-23)22-21(18)26/h4-9,13,15,17,23-24H,10-12,14H2,1-3H3,(H,22,26)/b5-4+,7-6+,9-8+,16-13+,19-18-/t15-,17-/m0/s1

InChIKey

ZYSNWIWQOQDJJV-PBEIKUENSA-N

Compound name

(3Z,5S)-3-[(2E,6R,8E,10E,12E)-1-hydroxy-2,6-dimethyltetradeca-2,8,10,12-tetraenylidene]-5-(hydroxymethyl)pyrrolidine-2,4-dione

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]+	360.21694	192.2
[M+Na]+	382.19888	195.1
[M-H]-	358.20238	188.7
[M+NH4]+	377.24348	203.4
[M+K]+	398.17282	187.8
[M+H-H2O]+	342.20692	186.0
[M+HCOO]-	404.20786	203.9
[M+CH3COO]-	418.22351	208.8
[M+Na-2H]-	380.18433	183.2
[M]+	359.20911	188.8
[M]-	359.21021	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.21694

192.2

[M+Na]+

382.19888

195.1

[M-H]-

358.20238

188.7

[M+NH4]+

377.24348

203.4

[M+K]+

398.17282

187.8

[M+H-H2O]+

342.20692

186.0

[M+HCOO]-

404.20786

203.9

[M+CH3COO]-

418.22351

208.8

[M+Na-2H]-

380.18433

183.2

[M]+

359.20911

188.8

[M]-

359.21021

188.8

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

Chebi:169938

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe