PubChemLite - 12'-apo-beta-carotenal (C25H34O)

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=O)/C)/C

InChI

InChI=1S/C25H34O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)16-17-24-23(4)15-10-18-25(24,5)6/h7-9,11-14,16-17,19H,10,15,18H2,1-6H3/b8-7+,13-9+,17-16+,20-11+,21-14+,22-12+

InChIKey

BQTOMHXDSCUCFR-PHPDKTIJSA-N

Compound name

(2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-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]+	351.26824	194.6
[M+Na]+	373.25018	203.3
[M+NH4]+	368.29478	200.7
[M+K]+	389.22412	192.9
[M-H]-	349.25368	194.2
[M+Na-2H]-	371.23563	196.4
[M]+	350.26041	195.5
[M]-	350.26151	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.26824

194.6

[M+Na]+

373.25018

203.3

[M+NH4]+

368.29478

200.7

[M+K]+

389.22412

192.9

[M-H]-

349.25368

194.2

[M+Na-2H]-

371.23563

196.4

[M]+

350.26041

195.5

[M]-

350.26151

195.5

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

12'-apo-beta-carotenal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe