CID 71106

Doxibetasol

Structural Information

Molecular Formula
C22H29FO4
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)C)O)C)O)F)C
InChI
InChI=1S/C22H29FO4/c1-12-9-17-16-6-5-14-10-15(25)7-8-19(14,3)21(16,23)18(26)11-20(17,4)22(12,27)13(2)24/h7-8,10,12,16-18,26-27H,5-6,9,11H2,1-4H3/t12-,16-,17-,18-,19-,20-,21-,22-/m0/s1
InChIKey
IKGBPSZWCRRUQS-DTAAKRQUSA-N
Compound name
(8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

526
Patents

376.205 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.21228 187.8
[M+Na]+ 399.19422 196.7
[M-H]- 375.19772 189.5
[M+NH4]+ 394.23882 211.6
[M+K]+ 415.16816 190.7
[M+H-H2O]+ 359.20226 182.6
[M+HCOO]- 421.20320 194.7
[M+CH3COO]- 435.21885 217.1
[M+Na-2H]- 397.17967 188.6
[M]+ 376.20445 184.0
[M]- 376.20555 184.0
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.