PubChemLite - Halopredone (C21H25BrF2O5)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@H](C4=CC(=O)C(=C[C@@]43C)Br)F)F)O

InChI

InChI=1S/C21H25BrF2O5/c1-18-8-16(27)21(24)11(10(18)3-4-20(18,29)17(28)9-25)5-14(23)12-6-15(26)13(22)7-19(12,21)2/h6-7,10-11,14,16,25,27,29H,3-5,8-9H2,1-2H3/t10-,11-,14+,16-,18-,19-,20-,21-/m0/s1

InChIKey

MYZDPUZXMFCPMU-LRIWMWCYSA-N

Compound name

(6R,8S,9R,10S,11S,13S,14S,17R)-2-bromo-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[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]+	475.09261	202.3
[M+Na]+	497.07455	213.6
[M-H]-	473.07805	204.1
[M+NH4]+	492.11915	224.6
[M+K]+	513.04849	200.6
[M+H-H2O]+	457.08259	203.5
[M+HCOO]-	519.08353	205.5
[M+CH3COO]-	533.09918	225.5
[M+Na-2H]-	495.06000	203.2
[M]+	474.08478	216.1
[M]-	474.08588	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.09261

202.3

[M+Na]+

497.07455

213.6

[M-H]-

473.07805

204.1

[M+NH4]+

492.11915

224.6

[M+K]+

513.04849

200.6

[M+H-H2O]+

457.08259

203.5

[M+HCOO]-

519.08353

205.5

[M+CH3COO]-

533.09918

225.5

[M+Na-2H]-

495.06000

203.2

[M]+

474.08478

216.1

[M]-

474.08588

216.1

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

Halopredone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe