CID 57357615

(1alpha)-17-(acetyloxy)-6-chloro-1-(chloromethyl)pregna-4,6-diene-3,20-dione

Structural Information

Molecular Formula
C24H30Cl2O4
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)C[C@@H]([C@]34C)CCl)Cl)C)OC(=O)C
InChI
InChI=1S/C24H30Cl2O4/c1-13(27)24(30-14(2)28)8-6-18-17-11-21(26)20-10-16(29)9-15(12-25)23(20,4)19(17)5-7-22(18,24)3/h10-11,15,17-19H,5-9,12H2,1-4H3/t15-,17+,18+,19+,22+,23-,24+/m1/s1
InChIKey
MFEGXCLQSLHLPH-HAJWRMEISA-N
Compound name
[(1S,8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-1-(chloromethyl)-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1521 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.15938 202.1
[M+Na]+ 475.14132 210.7
[M-H]- 451.14482 206.5
[M+NH4]+ 470.18592 223.4
[M+K]+ 491.11526 203.5
[M+H-H2O]+ 435.14936 198.6
[M+HCOO]- 497.15030 202.8
[M+CH3COO]- 511.16595 231.4
[M+Na-2H]- 473.12677 199.9
[M]+ 452.15155 204.8
[M]- 452.15265 204.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.