PubChemLite - Testosterone cypionate (C27H40O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=CC(=O)CC[C@]35C

InChI

InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1

InChIKey

HPFVBGJFAYZEBE-ZLQWOROUSA-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] 3-cyclopentylpropanoate

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]+	413.30504	208.7
[M+Na]+	435.28698	210.0
[M-H]-	411.29048	214.5
[M+NH4]+	430.33158	228.6
[M+K]+	451.26092	203.5
[M+H-H2O]+	395.29502	201.2
[M+HCOO]-	457.29596	215.5
[M+CH3COO]-	471.31161	214.7
[M+Na-2H]-	433.27243	201.7
[M]+	412.29721	200.8
[M]-	412.29831	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.30504

208.7

[M+Na]+

435.28698

210.0

[M-H]-

411.29048

214.5

[M+NH4]+

430.33158

228.6

[M+K]+

451.26092

203.5

[M+H-H2O]+

395.29502

201.2

[M+HCOO]-

457.29596

215.5

[M+CH3COO]-

471.31161

214.7

[M+Na-2H]-

433.27243

201.7

[M]+

412.29721

200.8

[M]-

412.29831

200.8

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

Testosterone cypionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe