PubChemLite - Turosteride (C27H45N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)NC(=O)N(C(C)C)C(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)N4C)C)C

InChI

InChI=1S/C27H45N3O3/c1-16(2)28-25(33)30(17(3)4)24(32)21-10-9-19-18-8-11-22-27(6,15-13-23(31)29(22)7)20(18)12-14-26(19,21)5/h16-22H,8-15H2,1-7H3,(H,28,33)/t18-,19-,20-,21+,22+,26-,27+/m0/s1

InChIKey

WMPQMBUXZHMEFZ-YJPJVVPASA-N

Compound name

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[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]+	460.35338	212.9
[M+Na]+	482.33532	212.6
[M-H]-	458.33882	215.1
[M+NH4]+	477.37992	228.4
[M+K]+	498.30926	210.2
[M+H-H2O]+	442.34336	206.5
[M+HCOO]-	504.34430	217.3
[M+CH3COO]-	518.35995	247.5
[M+Na-2H]-	480.32077	206.0
[M]+	459.34555	206.8
[M]-	459.34665	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.35338

212.9

[M+Na]+

482.33532

212.6

[M-H]-

458.33882

215.1

[M+NH4]+

477.37992

228.4

[M+K]+

498.30926

210.2

[M+H-H2O]+

442.34336

206.5

[M+HCOO]-

504.34430

217.3

[M+CH3COO]-

518.35995

247.5

[M+Na-2H]-

480.32077

206.0

[M]+

459.34555

206.8

[M]-

459.34665

206.8

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

Turosteride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe