PubChemLite - Dutasteride (C27H30F6N2O2)

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(C=CC(=O)N5)C

InChI

InChI=1S/C27H30F6N2O2/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/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1

InChIKey

JWJOTENAMICLJG-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,6,9b,10,11-dodecahydroindeno[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]+	529.22838	207.2
[M+Na]+	551.21032	209.0
[M+NH4]+	546.25492	210.4
[M+K]+	567.18426	203.9
[M-H]-	527.21382	201.6
[M+Na-2H]-	549.19577	205.9
[M]+	528.22055	205.5
[M]-	528.22165	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.22838

207.2

[M+Na]+

551.21032

209.0

[M+NH4]+

546.25492

210.4

[M+K]+

567.18426

203.9

[M-H]-

527.21382

201.6

[M+Na-2H]-

549.19577

205.9

[M]+

528.22055

205.5

[M]-

528.22165

205.5

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

Dutasteride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe