CID 5280866

3-dehydroretinal

Structural Information

Molecular Formula
C20H26O
SMILES
CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
InChI
InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChIKey
QHNVWXUULMZJKD-OVSJKPMPSA-N
Compound name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

30
References

613
Patents

282.19836 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.20564 168.6
[M+Na]+ 305.18758 174.5
[M-H]- 281.19108 171.5
[M+NH4]+ 300.23218 187.1
[M+K]+ 321.16152 169.0
[M+H-H2O]+ 265.19562 163.3
[M+HCOO]- 327.19656 187.5
[M+CH3COO]- 341.21221 203.4
[M+Na-2H]- 303.17303 167.8
[M]+ 282.19781 168.7
[M]- 282.19891 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe