PubChemLite - Testosterone buciclate (C30H46O3)

Structural Information

Molecular Formula

SMILES

CCCCC1CCC(CC1)C(=O)O[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C

InChI

InChI=1S/C30H46O3/c1-4-5-6-20-7-9-21(10-8-20)28(32)33-27-14-13-25-24-12-11-22-19-23(31)15-17-29(22,2)26(24)16-18-30(25,27)3/h19-21,24-27H,4-18H2,1-3H3/t20?,21?,24-,25-,26-,27-,29-,30-/m0/s1

InChIKey

ODZDZTOROXGJAV-IRWJKHRASA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate

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]+	455.35198	219.7
[M+Na]+	477.33392	226.8
[M+NH4]+	472.37852	230.9
[M+K]+	493.30786	216.1
[M-H]-	453.33742	223.6
[M+Na-2H]-	475.31937	220.2
[M]+	454.34415	221.8
[M]-	454.34525	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

219.7

[M+Na]+

477.33392

226.8

[M+NH4]+

472.37852

230.9

[M+K]+

493.30786

216.1

[M-H]-

453.33742

223.6

[M+Na-2H]-

475.31937

220.2

[M]+

454.34415

221.8

[M]-

454.34525

221.8

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

Testosterone buciclate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe