CID 44146449

9-chloro-11beta-hydroxy-6alpha-methylpregna-1,4-diene-3,20-dione

Structural Information

Molecular Formula
C22H29ClO3
SMILES
C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H](C2([C@@]4(C1=CC(=O)C=C4)C)Cl)O)C)C(=O)C
InChI
InChI=1S/C22H29ClO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h7-8,10,12,15-16,18-19,26H,5-6,9,11H2,1-4H3/t12-,15+,16-,18-,19-,20+,21-,22?/m0/s1
InChIKey
HFTXHRFCLJJTGL-UBEYTQJUSA-N
Compound name
(6S,8S,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-11-hydroxy-6,10,13-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.1805 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.18778 188.4
[M+Na]+ 399.16972 197.3
[M-H]- 375.17322 192.4
[M+NH4]+ 394.21432 211.9
[M+K]+ 415.14366 190.0
[M+H-H2O]+ 359.17776 184.2
[M+HCOO]- 421.17870 193.5
[M+CH3COO]- 435.19435 197.8
[M+Na-2H]- 397.15517 187.9
[M]+ 376.17995 187.2
[M]- 376.18105 187.2
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.