PubChemLite - Flumedroxone acetate (C24H31F3O4)

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)OC(=O)C

InChI

InChI=1S/C24H31F3O4/c1-13(28)23(31-14(2)29)10-7-18-16-12-20(24(25,26)27)19-11-15(30)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1

InChIKey

MXZYUFNILISKBC-WXLIAARGSA-N

Compound name

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

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]+	441.22472	205.0
[M+Na]+	463.20666	211.1
[M-H]-	439.21016	205.1
[M+NH4]+	458.25126	224.8
[M+K]+	479.18060	206.0
[M+H-H2O]+	423.21470	197.7
[M+HCOO]-	485.21564	208.1
[M+CH3COO]-	499.23129	231.1
[M+Na-2H]-	461.19211	202.7
[M]+	440.21689	198.5
[M]-	440.21799	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.22472

205.0

[M+Na]+

463.20666

211.1

[M-H]-

439.21016

205.1

[M+NH4]+

458.25126

224.8

[M+K]+

479.18060

206.0

[M+H-H2O]+

423.21470

197.7

[M+HCOO]-

485.21564

208.1

[M+CH3COO]-

499.23129

231.1

[M+Na-2H]-

461.19211

202.7

[M]+

440.21689

198.5

[M]-

440.21799

198.5

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

Flumedroxone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe