PubChemLite - 2-bromo-estradiol (C18H23BrO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2O)CCC4=CC(=C(C=C34)Br)O

InChI

InChI=1S/C18H23BrO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7H2,1H3/t11-,12+,14-,17?,18-/m0/s1

InChIKey

SORISAYAZBCIQH-YVRXZLTFSA-N

Compound name

(8R,9S,13S,14S)-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

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]+	351.09541	182.3
[M+Na]+	373.07735	191.8
[M-H]-	349.08085	187.6
[M+NH4]+	368.12195	204.6
[M+K]+	389.05129	178.6
[M+H-H2O]+	333.08539	183.1
[M+HCOO]-	395.08633	191.7
[M+CH3COO]-	409.10198	193.2
[M+Na-2H]-	371.06280	183.9
[M]+	350.08758	195.2
[M]-	350.08868	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.09541

182.3

[M+Na]+

373.07735

191.8

[M-H]-

349.08085

187.6

[M+NH4]+

368.12195

204.6

[M+K]+

389.05129

178.6

[M+H-H2O]+

333.08539

183.1

[M+HCOO]-

395.08633

191.7

[M+CH3COO]-

409.10198

193.2

[M+Na-2H]-

371.06280

183.9

[M]+

350.08758

195.2

[M]-

350.08868

195.2

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

2-bromo-estradiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe