PubChemLite - Tibolone (C21H28O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(CCC(=O)C2)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O

InChI

InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1

InChIKey

WZDGZWOAQTVYBX-XOINTXKNSA-N

Compound name

(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[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]+	313.21620	179.9
[M+Na]+	335.19814	190.9
[M-H]-	311.20164	182.4
[M+NH4]+	330.24274	200.9
[M+K]+	351.17208	177.2
[M+H-H2O]+	295.20618	169.2
[M+HCOO]-	357.20712	185.3
[M+CH3COO]-	371.22277	188.0
[M+Na-2H]-	333.18359	178.9
[M]+	312.20837	168.8
[M]-	312.20947	168.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.21620

179.9

[M+Na]+

335.19814

190.9

[M-H]-

311.20164

182.4

[M+NH4]+

330.24274

200.9

[M+K]+

351.17208

177.2

[M+H-H2O]+

295.20618

169.2

[M+HCOO]-

357.20712

185.3

[M+CH3COO]-

371.22277

188.0

[M+Na-2H]-

333.18359

178.9

[M]+

312.20837

168.8

[M]-

312.20947

168.8

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

Tibolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe