CID 11646120

(9beta)-9,11beta-epoxy-16beta-methyl-17-hydroxypregna-1,4-diene-3,20-dione

Structural Information

Molecular Formula
C22H28O4
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)C)O)C)C
InChI
InChI=1S/C22H28O4/c1-12-9-17-16-6-5-14-10-15(24)7-8-19(14,3)22(16)18(26-22)11-20(17,4)21(12,25)13(2)23/h7-8,10,12,16-18,25H,5-6,9,11H2,1-4H3/t12-,16-,17-,18-,19-,20-,21-,22+/m0/s1
InChIKey
JGIRPEXTUMTWKF-NDBOTOLBSA-N
Compound name
(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

356.19876 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.20604 184.5
[M+Na]+ 379.18798 196.3
[M+NH4]+ 374.23258 199.1
[M+K]+ 395.16192 186.3
[M-H]- 355.19148 195.3
[M+Na-2H]- 377.17343 191.4
[M]+ 356.19821 191.2
[M]- 356.19931 191.2
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

patents stripe