PubChemLite - Trestolone (C19H28O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H28O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-18,21H,3-9H2,1-2H3/t11-,14+,15-,16+,17+,18-,19+/m1/s1

InChIKey

YSGQGNQWBLYHPE-CFUSNLFHSA-N

Compound name

(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-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]+	289.21620	171.1
[M+Na]+	311.19814	180.9
[M+NH4]+	306.24274	182.6
[M+K]+	327.17208	173.1
[M-H]-	287.20164	173.9
[M+Na-2H]-	309.18359	172.1
[M]+	288.20837	173.3
[M]-	288.20947	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

289.21620

171.1

[M+Na]+

311.19814

180.9

[M+NH4]+

306.24274

182.6

[M+K]+

327.17208

173.1

[M-H]-

287.20164

173.9

[M+Na-2H]-

309.18359

172.1

[M]+

288.20837

173.3

[M]-

288.20947

173.3

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

Trestolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe