CID 447276

3,4-didehydroretinoic acid

Structural Information

Molecular Formula
C20H26O2
SMILES
CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
InChI
InChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-12,14H,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
InChIKey
SYESMXTWOAQFET-YCNIQYBTSA-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-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

761
Patents

298.19327 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.20055 172.9
[M+Na]+ 321.18249 178.0
[M-H]- 297.18599 174.3
[M+NH4]+ 316.22709 189.8
[M+K]+ 337.15643 172.7
[M+H-H2O]+ 281.19053 167.9
[M+HCOO]- 343.19147 189.4
[M+CH3COO]- 357.20712 203.8
[M+Na-2H]- 319.16794 170.3
[M]+ 298.19272 171.8
[M]- 298.19382 171.8
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