Haloprogesterone (C21H28BrFO2)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)F)C)Br

InChI

InChI=1S/C21H28BrFO2/c1-12(24)21(22)9-6-16-14-11-18(23)17-10-13(25)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,14-16,18H,4-9,11H2,1-3H3/t14-,15+,16+,18+,19-,20+,21+/m1/s1

InChIKey

GCCIFDUTISMRTG-SCUQKFFVSA-N

Compound name

(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-bromo-6-fluoro-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

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]+	411.132946	195.7
[M+Na]+	433.114888	205.3
[M-H]-	409.118394	201.5
[M+NH4]+	428.159493	220.3
[M+K]+	449.088828	192.4
[M+H-H2O]+	393.122930	195.7
[M+HCOO]-	455.123871	202.5
[M+CH3COO]-	469.139521	205.9
[M+Na-2H]-	431.100336	195.3
[M]+	410.12512142	208.1
[M]-	410.12621858	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.132946

195.7

[M+Na]+

433.114888

205.3

[M-H]-

409.118394

201.5

[M+NH4]+

428.159493

220.3

[M+K]+

449.088828

192.4

[M+H-H2O]+

393.122930

195.7

[M+HCOO]-

455.123871

202.5

[M+CH3COO]-

469.139521

205.9

[M+Na-2H]-

431.100336

195.3

[M]+

410.12512142

208.1

[M]-

410.12621858

208.1

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

Haloprogesterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe