6-beta-hydroxy budesonide (C25H34O7)

Structural Information

Molecular Formula

SMILES

CCCC1OC2CC3C4CC(C5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)O

InChI

InChI=1S/C25H34O7/c1-4-5-21-31-20-10-15-14-9-17(28)16-8-13(27)6-7-23(16,2)22(14)18(29)11-24(15,3)25(20,32-21)19(30)12-26/h6-8,14-15,17-18,20-22,26,28-29H,4-5,9-12H2,1-3H3

InChIKey

JBVVDXJXIDYDMF-UHFFFAOYSA-N

Compound name

11,19-dihydroxy-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]+	447.237716	204.2
[M+Na]+	469.219658	210.4
[M-H]-	445.223164	207.2
[M+NH4]+	464.264263	222.2
[M+K]+	485.193598	206.9
[M+H-H2O]+	429.227700	201.1
[M+HCOO]-	491.228641	206.8
[M+CH3COO]-	505.244291	228.8
[M+Na-2H]-	467.205106	203.3
[M]+	446.22989142	204.4
[M]-	446.23098858	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.237716

204.2

[M+Na]+

469.219658

210.4

[M-H]-

445.223164

207.2

[M+NH4]+

464.264263

222.2

[M+K]+

485.193598

206.9

[M+H-H2O]+

429.227700

201.1

[M+HCOO]-

491.228641

206.8

[M+CH3COO]-

505.244291

228.8

[M+Na-2H]-

467.205106

203.3

[M]+

446.22989142

204.4

[M]-

446.23098858

204.4

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

6-beta-hydroxy budesonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe