PubChemLite - (3r)-3-hydroxyretinal (C20H28O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1

InChIKey

QPRQNCDEPWLQRO-ZCEAMUHZSA-N

Compound name

(2E,4E,6E,8E)-9-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal

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]+	301.21620	173.1
[M+Na]+	323.19814	178.4
[M-H]-	299.20164	174.4
[M+NH4]+	318.24274	190.2
[M+K]+	339.17208	172.8
[M+H-H2O]+	283.20618	168.3
[M+HCOO]-	345.20712	189.1
[M+CH3COO]-	359.22277	204.6
[M+Na-2H]-	321.18359	170.2
[M]+	300.20837	171.6
[M]-	300.20947	171.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.21620

173.1

[M+Na]+

323.19814

178.4

[M-H]-

299.20164

174.4

[M+NH4]+

318.24274

190.2

[M+K]+

339.17208

172.8

[M+H-H2O]+

283.20618

168.3

[M+HCOO]-

345.20712

189.1

[M+CH3COO]-

359.22277

204.6

[M+Na-2H]-

321.18359

170.2

[M]+

300.20837

171.6

[M]-

300.20947

171.6

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

(3r)-3-hydroxyretinal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe