CID 112075

Pregn-4-ene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-, (9beta,11beta)-

Structural Information

Molecular Formula
C21H28O5
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]24[C@@H](O4)C[C@]5([C@H]3CC[C@@]5(C(=O)CO)O)C
InChI
InChI=1S/C21H28O5/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(25,16(24)11-22)19(14,2)10-17-21(15,18)26-17/h9,14-15,17,22,25H,3-8,10-11H2,1-2H3/t14-,15-,17-,18-,19-,20-,21+/m0/s1
InChIKey
FJCQSIDXADHVFH-FEUSSREZSA-N
Compound name
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.19366 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.20094 184.9
[M+Na]+ 383.18288 193.1
[M-H]- 359.18638 189.6
[M+NH4]+ 378.22748 202.7
[M+K]+ 399.15682 190.6
[M+H-H2O]+ 343.19092 181.1
[M+HCOO]- 405.19186 189.0
[M+CH3COO]- 419.20751 193.3
[M+Na-2H]- 381.16833 188.4
[M]+ 360.19311 186.1
[M]- 360.19421 186.1
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.