PubChemLite - Budesonide (C25H34O6)

Structural Information

Molecular Formula

SMILES

CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C

InChI

InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1

InChIKey

VOVIALXJUBGFJZ-KWVAZRHASA-N

Compound name

(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-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]+	431.24281	202.0
[M+Na]+	453.22475	208.1
[M-H]-	429.22825	206.0
[M+NH4]+	448.26935	221.1
[M+K]+	469.19869	204.3
[M+H-H2O]+	413.23279	198.0
[M+HCOO]-	475.23373	206.1
[M+CH3COO]-	489.24938	209.5
[M+Na-2H]-	451.21020	201.1
[M]+	430.23498	201.8
[M]-	430.23608	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.24281

202.0

[M+Na]+

453.22475

208.1

[M-H]-

429.22825

206.0

[M+NH4]+

448.26935

221.1

[M+K]+

469.19869

204.3

[M+H-H2O]+

413.23279

198.0

[M+HCOO]-

475.23373

206.1

[M+CH3COO]-

489.24938

209.5

[M+Na-2H]-

451.21020

201.1

[M]+

430.23498

201.8

[M]-

430.23608

201.8

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

Budesonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe