PubChemLite - Deflazacort (C25H31NO6)

Structural Information

Molecular Formula

SMILES

CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)COC(=O)C

InChI

InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1

InChIKey

FBHSPRKOSMHSIF-GRMWVWQJSA-N

Compound name

[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]+	442.22243	203.9
[M+Na]+	464.20437	210.9
[M-H]-	440.20787	207.9
[M+NH4]+	459.24897	223.1
[M+K]+	480.17831	207.2
[M+H-H2O]+	424.21241	198.5
[M+HCOO]-	486.21335	209.8
[M+CH3COO]-	500.22900	230.5
[M+Na-2H]-	462.18982	202.5
[M]+	441.21460	205.3
[M]-	441.21570	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.22243

203.9

[M+Na]+

464.20437

210.9

[M-H]-

440.20787

207.9

[M+NH4]+

459.24897

223.1

[M+K]+

480.17831

207.2

[M+H-H2O]+

424.21241

198.5

[M+HCOO]-

486.21335

209.8

[M+CH3COO]-

500.22900

230.5

[M+Na-2H]-

462.18982

202.5

[M]+

441.21460

205.3

[M]-

441.21570

205.3

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

Deflazacort

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe