PubChemLite - All-trans-retinal (C20H28O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

InChIKey

NCYCYZXNIZJOKI-OVSJKPMPSA-N

Compound name

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-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]+	285.22130	170.2
[M+Na]+	307.20324	175.1
[M-H]-	283.20674	172.7
[M+NH4]+	302.24784	188.5
[M+K]+	323.17718	169.8
[M+H-H2O]+	267.21128	165.0
[M+HCOO]-	329.21222	187.6
[M+CH3COO]-	343.22787	203.8
[M+Na-2H]-	305.18869	168.4
[M]+	284.21347	168.8
[M]-	284.21457	168.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

285.22130

170.2

[M+Na]+

307.20324

175.1

[M-H]-

283.20674

172.7

[M+NH4]+

302.24784

188.5

[M+K]+

323.17718

169.8

[M+H-H2O]+

267.21128

165.0

[M+HCOO]-

329.21222

187.6

[M+CH3COO]-

343.22787

203.8

[M+Na-2H]-

305.18869

168.4

[M]+

284.21347

168.8

[M]-

284.21457

168.8

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

All-trans-retinal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe