Fluperolone acetate (C24H31FO6)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O)OC(=O)C

InChI

InChI=1S/C24H31FO6/c1-13(31-14(2)26)20(29)23(30)10-8-17-18-6-5-15-11-16(27)7-9-21(15,3)24(18,25)19(28)12-22(17,23)4/h7,9,11,13,17-19,28,30H,5-6,8,10,12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1

InChIKey

HHPZZKDXAFJLOH-QZIXMDIESA-N

Compound name

[(2S)-1-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-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]+	435.217756	201.1
[M+Na]+	457.199698	207.4
[M-H]-	433.203204	201.8
[M+NH4]+	452.244303	221.7
[M+K]+	473.173638	203.4
[M+H-H2O]+	417.207740	196.4
[M+HCOO]-	479.208681	205.6
[M+CH3COO]-	493.224331	226.5
[M+Na-2H]-	455.185146	200.3
[M]+	434.20993142	198.7
[M]-	434.21102858	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.217756

201.1

[M+Na]+

457.199698

207.4

[M-H]-

433.203204

201.8

[M+NH4]+

452.244303

221.7

[M+K]+

473.173638

203.4

[M+H-H2O]+

417.207740

196.4

[M+HCOO]-

479.208681

205.6

[M+CH3COO]-

493.224331

226.5

[M+Na-2H]-

455.185146

200.3

[M]+

434.20993142

198.7

[M]-

434.21102858

198.7

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

Fluperolone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe