Boldenone acetate (C21H28O3)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C

InChI

InChI=1S/C21H28O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1

InChIKey

KPCDGGNHYODURF-PXQJOHHUSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	329.211136	180.7
[M+Na]+	351.193078	186.6
[M-H]-	327.196584	185.4
[M+NH4]+	346.237683	203.3
[M+K]+	367.167018	181.6
[M+H-H2O]+	311.201120	174.2
[M+HCOO]-	373.202061	192.0
[M+CH3COO]-	387.217711	211.0
[M+Na-2H]-	349.178526	181.0
[M]+	328.20331142	177.2
[M]-	328.20440858	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.211136

180.7

[M+Na]+

351.193078

186.6

[M-H]-

327.196584

185.4

[M+NH4]+

346.237683

203.3

[M+K]+

367.167018

181.6

[M+H-H2O]+

311.201120

174.2

[M+HCOO]-

373.202061

192.0

[M+CH3COO]-

387.217711

211.0

[M+Na-2H]-

349.178526

181.0

[M]+

328.20331142

177.2

[M]-

328.20440858

177.2

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

Boldenone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe