Isotretinoin (C20H28O2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.216196	174.4
[M+Na]+	323.198138	178.5
[M-H]-	299.201644	175.4
[M+NH4]+	318.242743	191.1
[M+K]+	339.172078	173.4
[M+H-H2O]+	283.206180	169.5
[M+HCOO]-	345.207121	189.4
[M+CH3COO]-	359.222771	204.2
[M+Na-2H]-	321.183586	170.9
[M]+	300.20837142	171.9
[M]-	300.20946858	171.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.216196

174.4

[M+Na]+

323.198138

178.5

[M-H]-

299.201644

175.4

[M+NH4]+

318.242743

191.1

[M+K]+

339.172078

173.4

[M+H-H2O]+

283.206180

169.5

[M+HCOO]-

345.207121

189.4

[M+CH3COO]-

359.222771

204.2

[M+Na-2H]-

321.183586

170.9

[M]+

300.20837142

171.9

[M]-

300.20946858

171.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Isotretinoin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe