CID 171118648

16beta,17beta-epoxy-20s-hydroxypregna-4,6-diene-3,12-dione

Structural Information

Molecular Formula
C21H26O4
SMILES
C[C@@H]([C@@]12[C@@H](O1)C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3C=CC5=CC(=O)CC[C@]45C)C)O
InChI
InChI=1S/C21H26O4/c1-11(22)21-18(25-21)10-16-14-5-4-12-8-13(23)6-7-19(12,2)15(14)9-17(24)20(16,21)3/h4-5,8,11,14-16,18,22H,6-7,9-10H2,1-3H3/t11-,14+,15-,16-,18-,19-,20+,21-/m0/s1
InChIKey
XLGGQQSWSVEXMF-ASSYUENXSA-N
Compound name
(1R,2S,4S,6S,7S,10S,11R)-6-[(1S)-1-hydroxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadeca-15,17-diene-8,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.1831 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.19038 181.7
[M+Na]+ 365.17232 191.4
[M-H]- 341.17582 187.5
[M+NH4]+ 360.21692 199.7
[M+K]+ 381.14626 187.9
[M+H-H2O]+ 325.18036 177.1
[M+HCOO]- 387.18130 188.5
[M+CH3COO]- 401.19695 191.3
[M+Na-2H]- 363.15777 184.6
[M]+ 342.18255 183.9
[M]- 342.18365 183.9
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.