CID 5281004

Budesonide

Structural Information

Molecular Formula
C25H34O6
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

compound 2d structure
8
Annotation Hits

6428
References

105975
Patents

430.23553 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.