PubChemLite - Flunisolide acetate (C26H33FO7)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@H]4[C@H]3C[C@@H](C5=CC(=O)C=C[C@]45C)F)O)C)OC(O2)(C)C

InChI

InChI=1S/C26H33FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h6-8,15-16,18-19,21-22,30H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,22+,24-,25-,26+/m0/s1

InChIKey

WEGNFRKBIKYVLC-XTLNBZDDSA-N

Compound name

[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 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]+	477.22832	207.2
[M+Na]+	499.21026	215.1
[M-H]-	475.21376	211.5
[M+NH4]+	494.25486	227.0
[M+K]+	515.18420	212.5
[M+H-H2O]+	459.21830	203.2
[M+HCOO]-	521.21924	210.6
[M+CH3COO]-	535.23489	237.4
[M+Na-2H]-	497.19571	206.4
[M]+	476.22049	209.2
[M]-	476.22159	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.22832

207.2

[M+Na]+

499.21026

215.1

[M-H]-

475.21376

211.5

[M+NH4]+

494.25486

227.0

[M+K]+

515.18420

212.5

[M+H-H2O]+

459.21830

203.2

[M+HCOO]-

521.21924

210.6

[M+CH3COO]-

535.23489

237.4

[M+Na-2H]-

497.19571

206.4

[M]+

476.22049

209.2

[M]-

476.22159

209.2

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

Flunisolide acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe