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
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 |