Flumedroxone (C22H29F3O3)

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)C(F)(F)F)C)O

InChI

InChI=1S/C22H29F3O3/c1-12(26)21(28)9-6-16-14-11-18(22(23,24)25)17-10-13(27)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,14-16,18,28H,4-9,11H2,1-3H3/t14-,15+,16+,18+,19-,20+,21+/m1/s1

InChIKey

CDZJOBWKHSYNMO-SCUQKFFVSA-N

Compound name

(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-(trifluoromethyl)-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]+	399.214156	196.2
[M+Na]+	421.196098	203.0
[M-H]-	397.199604	195.5
[M+NH4]+	416.240703	217.4
[M+K]+	437.170038	196.8
[M+H-H2O]+	381.204140	189.0
[M+HCOO]-	443.205081	199.3
[M+CH3COO]-	457.220731	221.4
[M+Na-2H]-	419.181546	195.1
[M]+	398.20633142	187.2
[M]-	398.20742858	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.214156

196.2

[M+Na]+

421.196098

203.0

[M-H]-

397.199604

195.5

[M+NH4]+

416.240703

217.4

[M+K]+

437.170038

196.8

[M+H-H2O]+

381.204140

189.0

[M+HCOO]-

443.205081

199.3

[M+CH3COO]-

457.220731

221.4

[M+Na-2H]-

419.181546

195.1

[M]+

398.20633142

187.2

[M]-

398.20742858

187.2

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

Flumedroxone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe