PubChemLite - Fluorometholone (C22H29FO4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O

InChI

InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1

InChIKey

FAOZLTXFLGPHNG-KNAQIMQKSA-N

Compound name

(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-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]+	377.21228	187.8
[M+Na]+	399.19422	196.7
[M-H]-	375.19772	189.5
[M+NH4]+	394.23882	211.6
[M+K]+	415.16816	190.7
[M+H-H2O]+	359.20226	182.6
[M+HCOO]-	421.20320	194.7
[M+CH3COO]-	435.21885	217.1
[M+Na-2H]-	397.17967	188.6
[M]+	376.20445	184.0
[M]-	376.20555	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.21228

187.8

[M+Na]+

399.19422

196.7

[M-H]-

375.19772

189.5

[M+NH4]+

394.23882

211.6

[M+K]+

415.16816

190.7

[M+H-H2O]+

359.20226

182.6

[M+HCOO]-

421.20320

194.7

[M+CH3COO]-

435.21885

217.1

[M+Na-2H]-

397.17967

188.6

[M]+

376.20445

184.0

[M]-

376.20555

184.0

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

Fluorometholone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe