PubChemLite - Calusterone (C21H32O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C

InChI

InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1

InChIKey

IVFYLRMMHVYGJH-PVPPCFLZSA-N

Compound name

(7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

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]+	317.24751	179.0
[M+Na]+	339.22945	185.8
[M-H]-	315.23295	182.5
[M+NH4]+	334.27405	203.8
[M+K]+	355.20339	179.5
[M+H-H2O]+	299.23749	173.1
[M+HCOO]-	361.23843	187.9
[M+CH3COO]-	375.25408	188.3
[M+Na-2H]-	337.21490	179.4
[M]+	316.23968	173.1
[M]-	316.24078	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.24751

179.0

[M+Na]+

339.22945

185.8

[M-H]-

315.23295

182.5

[M+NH4]+

334.27405

203.8

[M+K]+

355.20339

179.5

[M+H-H2O]+

299.23749

173.1

[M+HCOO]-

361.23843

187.9

[M+CH3COO]-

375.25408

188.3

[M+Na-2H]-

337.21490

179.4

[M]+

316.23968

173.1

[M]-

316.24078

173.1

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

Calusterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe