CID 118753367

23-hydroxybudesonide

Structural Information

Molecular Formula
C25H34O7
SMILES
CCC(C1O[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)O
InChI
InChI=1S/C25H34O7/c1-4-17(28)22-31-20-10-16-15-6-5-13-9-14(27)7-8-23(13,2)21(15)18(29)11-24(16,3)25(20,32-22)19(30)12-26/h7-9,15-18,20-22,26,28-29H,4-6,10-12H2,1-3H3/t15-,16-,17?,18-,20+,21+,22?,23-,24-,25+/m0/s1
InChIKey
OBFKEHNWUXWRPI-BZGQYQIDSA-N
Compound name
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(1-hydroxypropyl)-9,13-dimethyl-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
1
Annotation Hits

1
References

0
Patents

446.23044 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.237716 204.9
[M+Na]+ 469.219658 209.9
[M-H]- 445.223164 207.5
[M+NH4]+ 464.264263 222.4
[M+K]+ 485.193598 207.0
[M+H-H2O]+ 429.227700 201.9
[M+HCOO]- 491.228641 206.5
[M+CH3COO]- 505.244291 228.4
[M+Na-2H]- 467.205106 203.4
[M]+ 446.22989142 204.1
[M]- 446.23098858 204.1
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

No patent data available for this compound.