CID 15125882

14-methyl-all-trans-retinoic acid

Structural Information

Molecular Formula
C21H30O2
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C(\C)/C(=O)O)/C)/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/h7,9-10,12-13H,8,11,14H2,1-6H3,(H,22,23)/b10-7+,13-12+,15-9+,18-16+
InChIKey
JBPFZFHPMYJRDQ-NKKAXNINSA-N
Compound name
(2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

314.22458 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 178.1
[M+Na]+ 337.21380 181.6
[M-H]- 313.21730 179.0
[M+NH4]+ 332.25840 194.2
[M+K]+ 353.18774 176.8
[M+H-H2O]+ 297.22184 173.3
[M+HCOO]- 359.22278 191.8
[M+CH3COO]- 373.23843 208.1
[M+Na-2H]- 335.19925 173.0
[M]+ 314.22403 175.3
[M]- 314.22513 175.3
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