PubChemLite - Fluazacort (C25H30FNO6)

Structural Information

Molecular Formula

SMILES

CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)C(=O)COC(=O)C

InChI

InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1

InChIKey

BYZCJOHDXLROEC-RBWIMXSLSA-N

Compound name

[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-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]+	460.21300	205.7
[M+Na]+	482.19494	214.1
[M-H]-	458.19844	208.6
[M+NH4]+	477.23954	226.1
[M+K]+	498.16888	210.0
[M+H-H2O]+	442.20298	199.6
[M+HCOO]-	504.20392	210.6
[M+CH3COO]-	518.21957	232.7
[M+Na-2H]-	480.18039	205.2
[M]+	459.20517	206.8
[M]-	459.20627	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.21300

205.7

[M+Na]+

482.19494

214.1

[M-H]-

458.19844

208.6

[M+NH4]+

477.23954

226.1

[M+K]+

498.16888

210.0

[M+H-H2O]+

442.20298

199.6

[M+HCOO]-

504.20392

210.6

[M+CH3COO]-

518.21957

232.7

[M+Na-2H]-

480.18039

205.2

[M]+

459.20517

206.8

[M]-

459.20627

206.8

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

Fluazacort

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe