PubChemLite - Trestolone acetate (C21H30O3)

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)OC(=O)C

InChI

InChI=1S/C21H30O3/c1-12-10-14-11-15(23)4-5-16(14)17-8-9-21(3)18(20(12)17)6-7-19(21)24-13(2)22/h11-12,16-20H,4-10H2,1-3H3/t12-,16+,17-,18+,19+,20-,21+/m1/s1

InChIKey

IVCRCPJOLWECJU-XQVQQVTHSA-N

Compound name

[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

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]+	331.22676	181.4
[M+Na]+	353.20870	185.9
[M-H]-	329.21220	185.6
[M+NH4]+	348.25330	202.1
[M+K]+	369.18264	181.1
[M+H-H2O]+	313.21674	175.2
[M+HCOO]-	375.21768	191.2
[M+CH3COO]-	389.23333	213.1
[M+Na-2H]-	351.19415	179.1
[M]+	330.21893	176.4
[M]-	330.22003	176.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

181.4

[M+Na]+

353.20870

185.9

[M-H]-

329.21220

185.6

[M+NH4]+

348.25330

202.1

[M+K]+

369.18264

181.1

[M+H-H2O]+

313.21674

175.2

[M+HCOO]-

375.21768

191.2

[M+CH3COO]-

389.23333

213.1

[M+Na-2H]-

351.19415

179.1

[M]+

330.21893

176.4

[M]-

330.22003

176.4

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

Trestolone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe