PubChemLite - Topterone (C22H34O2)

Structural Information

Molecular Formula

SMILES

CCC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O

InChI

InChI=1S/C22H34O2/c1-4-10-22(24)13-9-19-17-6-5-15-14-16(23)7-11-20(15,2)18(17)8-12-21(19,22)3/h14,17-19,24H,4-13H2,1-3H3/t17-,18+,19+,20+,21+,22+/m1/s1

InChIKey

LZSOOHLAZHOTHJ-GUCLMQHLSA-N

Compound name

(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-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]+	331.26318	184.6
[M+Na]+	353.24512	190.0
[M-H]-	329.24862	187.5
[M+NH4]+	348.28972	208.5
[M+K]+	369.21906	183.5
[M+H-H2O]+	313.25316	178.1
[M+HCOO]-	375.25410	193.1
[M+CH3COO]-	389.26975	193.0
[M+Na-2H]-	351.23057	184.8
[M]+	330.25535	178.5
[M]-	330.25645	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.26318

184.6

[M+Na]+

353.24512

190.0

[M-H]-

329.24862

187.5

[M+NH4]+

348.28972

208.5

[M+K]+

369.21906

183.5

[M+H-H2O]+

313.25316

178.1

[M+HCOO]-

375.25410

193.1

[M+CH3COO]-

389.26975

193.0

[M+Na-2H]-

351.23057

184.8

[M]+

330.25535

178.5

[M]-

330.25645

178.5

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

Topterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe