PubChemLite - Dihydro dutasteride (C27H32F6N2O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(CCC(=O)N5)C

InChI

InChI=1S/C27H32F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,13,15-17,19,21H,4,6-12H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1

InChIKey

AIUHDIPAGREENV-QWBYCMEYSA-N

Compound name

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide

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]+	531.24408	208.2
[M+Na]+	553.22602	209.4
[M+NH4]+	548.27062	211.3
[M+K]+	569.19996	204.4
[M-H]-	529.22952	202.4
[M+Na-2H]-	551.21147	206.3
[M]+	530.23625	206.3
[M]-	530.23735	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.24408

208.2

[M+Na]+

553.22602

209.4

[M+NH4]+

548.27062

211.3

[M+K]+

569.19996

204.4

[M-H]-

529.22952

202.4

[M+Na-2H]-

551.21147

206.3

[M]+

530.23625

206.3

[M]-

530.23735

206.3

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

Dihydro dutasteride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe