CID 5282379

Isotretinoin

Structural Information

Molecular Formula
C20H28O2
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)O)/C)/C
InChI
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-
InChIKey
SHGAZHPCJJPHSC-XFYACQKRSA-N
Compound name
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

36224
References

188632
Patents

300.20892 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 174.4
[M+Na]+ 323.19814 178.5
[M-H]- 299.20164 175.4
[M+NH4]+ 318.24274 191.1
[M+K]+ 339.17208 173.4
[M+H-H2O]+ 283.20618 169.5
[M+HCOO]- 345.20712 189.4
[M+CH3COO]- 359.22277 204.2
[M+Na-2H]- 321.18359 170.9
[M]+ 300.20837 171.9
[M]- 300.20947 171.9
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