PubChemLite - 6-chloro-17-acetoxyprogesterone (C23H31ClO4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C

InChI

InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20?,21-,22+,23+/m1/s1

InChIKey

DCVGANSDLNPXGO-AJHUYUOWSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-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]+	407.19838	195.7
[M+Na]+	429.18032	202.4
[M-H]-	405.18382	200.0
[M+NH4]+	424.22492	217.9
[M+K]+	445.15426	196.4
[M+H-H2O]+	389.18836	191.1
[M+HCOO]-	451.18930	199.7
[M+CH3COO]-	465.20495	224.1
[M+Na-2H]-	427.16577	193.9
[M]+	406.19055	194.8
[M]-	406.19165	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.19838

195.7

[M+Na]+

429.18032

202.4

[M-H]-

405.18382

200.0

[M+NH4]+

424.22492

217.9

[M+K]+

445.15426

196.4

[M+H-H2O]+

389.18836

191.1

[M+HCOO]-

451.18930

199.7

[M+CH3COO]-

465.20495

224.1

[M+Na-2H]-

427.16577

193.9

[M]+

406.19055

194.8

[M]-

406.19165

194.8

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

6-chloro-17-acetoxyprogesterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe