PubChemLite - 12'-apocapsorbinal (C25H34O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C/C(=O)[C@@]1(C[C@H](CC1(C)C)O)C

InChI

InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23(28)25(6)17-22(27)16-24(25,4)5/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,25-/m0/s1

InChIKey

MWEPRWWNHJVNMU-KNWYRSANSA-N

Compound name

(2E,4E,6E,8E,10E,12E)-14-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,7,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenal

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]+	383.25808	194.5
[M+Na]+	405.24002	198.1
[M-H]-	381.24352	195.0
[M+NH4]+	400.28462	211.5
[M+K]+	421.21396	191.3
[M+H-H2O]+	365.24806	191.3
[M+HCOO]-	427.24900	208.4
[M+CH3COO]-	441.26465	217.8
[M+Na-2H]-	403.22547	187.3
[M]+	382.25025	193.5
[M]-	382.25135	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.25808

194.5

[M+Na]+

405.24002

198.1

[M-H]-

381.24352

195.0

[M+NH4]+

400.28462

211.5

[M+K]+

421.21396

191.3

[M+H-H2O]+

365.24806

191.3

[M+HCOO]-

427.24900

208.4

[M+CH3COO]-

441.26465

217.8

[M+Na-2H]-

403.22547

187.3

[M]+

382.25025

193.5

[M]-

382.25135

193.5

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

12'-apocapsorbinal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe