PubChemLite - 10'-apo-beta-carotenal (C27H36O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=O)/C)/C

InChI

InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15+

InChIKey

PJEHRCCPERVGEC-FLHUAPOTSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E)-4,9,13-trimethyl-15-(2,6,6-trimethylcyclohexen-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenal

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]+	377.28388	195.8
[M+Na]+	399.26582	198.6
[M-H]-	375.26932	197.1
[M+NH4]+	394.31042	210.2
[M+K]+	415.23976	190.3
[M+H-H2O]+	359.27386	189.9
[M+HCOO]-	421.27480	210.5
[M+CH3COO]-	435.29045	221.2
[M+Na-2H]-	397.25127	189.4
[M]+	376.27605	194.0
[M]-	376.27715	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.28388

195.8

[M+Na]+

399.26582

198.6

[M-H]-

375.26932

197.1

[M+NH4]+

394.31042

210.2

[M+K]+

415.23976

190.3

[M+H-H2O]+

359.27386

189.9

[M+HCOO]-

421.27480

210.5

[M+CH3COO]-

435.29045

221.2

[M+Na-2H]-

397.25127

189.4

[M]+

376.27605

194.0

[M]-

376.27715

194.0

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

10'-apo-beta-carotenal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe