CID 638015

All-trans-retinal

Structural Information

Molecular Formula
C20H28O
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

compound 2d structure
7
Annotation Hits

62259
References

101926
Patents

284.21402 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.