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]+ 315.23186 177.9
[M+Na]+ 337.21380 181.3
[M-H]- 313.21730 178.7
[M+NH4]+ 332.25840 193.9
[M+K]+ 353.18774 176.5
[M+H-H2O]+ 297.22184 173.1
[M+HCOO]- 359.22278 191.6
[M+CH3COO]- 373.23843 208.8
[M+Na-2H]- 335.19925 172.7
[M]+ 314.22403 175.2
[M]- 314.22513 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.