CID 5326536

13,14-dihydroretinoic acid

Structural Information

Molecular Formula
C20H30O2
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(C)CC(=O)O)/C
InChI
InChI=1S/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,16H,7,10,13-14H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+
InChIKey
XTOYXKSKSDVOOD-CISKFWAASA-N
Compound name
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

68
Patents

302.22458 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 175.9
[M+Na]+ 325.21380 179.7
[M-H]- 301.21730 176.9
[M+NH4]+ 320.25840 192.6
[M+K]+ 341.18774 175.2
[M+H-H2O]+ 285.22184 170.9
[M+HCOO]- 347.22278 190.8
[M+CH3COO]- 361.23843 205.7
[M+Na-2H]- 323.19925 172.4
[M]+ 302.22403 174.2
[M]- 302.22513 174.2
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

patents stripe