CID 224451

6-dehydro prednisolone

Structural Information

Molecular Formula
C21H26O5
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C=CC4=CC(=O)C=C[C@]34C)O
InChI
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey
WFFSJFFZKKRVOE-VWUMJDOOSA-N
Compound name
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

12
Patents

358.178 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18528 185.1
[M+Na]+ 381.16722 192.6
[M-H]- 357.17072 186.7
[M+NH4]+ 376.21182 206.6
[M+K]+ 397.14116 186.9
[M+H-H2O]+ 341.17526 180.5
[M+HCOO]- 403.17620 193.5
[M+CH3COO]- 417.19185 210.1
[M+Na-2H]- 379.15267 187.0
[M]+ 358.17745 182.2
[M]- 358.17855 182.2
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.