PubChemLite - Galeterone (C26H32N2O)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4N5C=NC6=CC=CC=C65)C)O

InChI

InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1

InChIKey

PAFKTGFSEFKSQG-PAASFTFBSA-N

Compound name

(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	389.25874	198.5
[M+Na]+	411.24068	206.0
[M-H]-	387.24418	204.1
[M+NH4]+	406.28528	217.8
[M+K]+	427.21462	197.1
[M+H-H2O]+	371.24872	187.5
[M+HCOO]-	433.24966	207.7
[M+CH3COO]-	447.26531	206.4
[M+Na-2H]-	409.22613	197.0
[M]+	388.25091	193.8
[M]-	388.25201	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.25874

198.5

[M+Na]+

411.24068

206.0

[M-H]-

387.24418

204.1

[M+NH4]+

406.28528

217.8

[M+K]+

427.21462

197.1

[M+H-H2O]+

371.24872

187.5

[M+HCOO]-

433.24966

207.7

[M+CH3COO]-

447.26531

206.4

[M+Na-2H]-

409.22613

197.0

[M]+

388.25091

193.8

[M]-

388.25201

193.8

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

Galeterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe