PubChemLite - (3r)-3-hydroxy-12'-apo-beta-carotenal (C25H34O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=O)/C)/C

InChI

InChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1

InChIKey

PAUIQDPAEDELMC-HEZGKBSMSA-N

Compound name

(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-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]+	367.26318	197.2
[M+Na]+	389.24512	205.1
[M+NH4]+	384.28972	202.3
[M+K]+	405.21906	195.9
[M-H]-	365.24862	195.7
[M+Na-2H]-	387.23057	197.7
[M]+	366.25535	197.5
[M]-	366.25645	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.26318

197.2

[M+Na]+

389.24512

205.1

[M+NH4]+

384.28972

202.3

[M+K]+

405.21906

195.9

[M-H]-

365.24862

195.7

[M+Na-2H]-

387.23057

197.7

[M]+

366.25535

197.5

[M]-

366.25645

197.5

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

(3r)-3-hydroxy-12'-apo-beta-carotenal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe