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]+ 447.23772 204.9
[M+Na]+ 469.21966 209.9
[M-H]- 445.22316 207.5
[M+NH4]+ 464.26426 222.4
[M+K]+ 485.19360 207.0
[M+H-H2O]+ 429.22770 201.9
[M+HCOO]- 491.22864 206.5
[M+CH3COO]- 505.24429 228.4
[M+Na-2H]- 467.20511 203.4
[M]+ 446.22989 204.1
[M]- 446.23099 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.