CID 15125877

14-methyl-20,14-retro-retinoic acid

Structural Information

Molecular Formula
C21H30O2
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C)C(C)C(=O)O)/C
InChI
InChI=1S/C21H30O2/c1-15(9-7-10-16(2)18(4)20(22)23)12-13-19-17(3)11-8-14-21(19,5)6/h7,9-10,12-13,18H,2,8,11,14H2,1,3-6H3,(H,22,23)/b10-7+,13-12+,15-9+
InChIKey
JVNZTBXNNSQXJS-FGKSVAIXSA-N
Compound name
(4E,6E,8E)-2,7-dimethyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.22458 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.231856 177.9
[M+Na]+ 337.213798 181.3
[M-H]- 313.217304 178.7
[M+NH4]+ 332.258403 193.9
[M+K]+ 353.187738 176.5
[M+H-H2O]+ 297.221840 173.1
[M+HCOO]- 359.222781 191.6
[M+CH3COO]- 373.238431 208.8
[M+Na-2H]- 335.199246 172.7
[M]+ 314.22403142 175.2
[M]- 314.22512858 175.2
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

No patent data available for this compound.