PubChemLite - 16alpha-bromoepiandrosterone (C19H29BrO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)Br)C)O

InChI

InChI=1S/C19H29BrO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-16,21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18-,19-/m0/s1

InChIKey

CWVMWSZEMZOUPC-JUAXIXHSSA-N

Compound name

(3S,5S,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-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]+	369.14238	187.5
[M+Na]+	391.12432	186.6
[M+NH4]+	386.16892	195.5
[M+K]+	407.09826	183.7
[M-H]-	367.12782	188.0
[M+Na-2H]-	389.10977	185.4
[M]+	368.13455	186.4
[M]-	368.13565	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.14238

187.5

[M+Na]+

391.12432

186.6

[M+NH4]+

386.16892

195.5

[M+K]+

407.09826

183.7

[M-H]-

367.12782

188.0

[M+Na-2H]-

389.10977

185.4

[M]+

368.13455

186.4

[M]-

368.13565

186.4

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

16alpha-bromoepiandrosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe