CID 91810598

Delta6-budesonide

Structural Information

Molecular Formula
C25H32O6
SMILES
CCCC1O[C@@H]2C[C@H]3[C@@H]4C=CC5=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/C25H32O6/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/h6-10,16-18,20-22,26,28H,4-5,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1
InChIKey
OFBFHEDLHIWDQX-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-14,17,19-trien-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

428.21988 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.22716 200.8
[M+Na]+ 451.20910 208.2
[M+NH4]+ 446.25370 211.6
[M+K]+ 467.18304 201.7
[M-H]- 427.21260 203.3
[M+Na-2H]- 449.19455 199.9
[M]+ 428.21933 202.8
[M]- 428.22043 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe