PubChemLite - Flunisolide (C24H31FO6)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O

InChI

InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1

InChIKey

XSFJVAJPIHIPKU-XWCQMRHXSA-N

Compound name

(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-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]+	435.21776	198.7
[M+Na]+	457.19970	207.5
[M-H]-	433.20320	202.3
[M+NH4]+	452.24430	219.9
[M+K]+	473.17364	203.6
[M+H-H2O]+	417.20774	194.6
[M+HCOO]-	479.20868	202.1
[M+CH3COO]-	493.22433	207.0
[M+Na-2H]-	455.18515	198.9
[M]+	434.20993	198.4
[M]-	434.21103	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.21776

198.7

[M+Na]+

457.19970

207.5

[M-H]-

433.20320

202.3

[M+NH4]+

452.24430

219.9

[M+K]+

473.17364

203.6

[M+H-H2O]+

417.20774

194.6

[M+HCOO]-

479.20868

202.1

[M+CH3COO]-

493.22433

207.0

[M+Na-2H]-

455.18515

198.9

[M]+

434.20993

198.4

[M]-

434.21103

198.4

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

Flunisolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe