CID 6452239

16-alpha-chloro-20-oxopregn-5-en-3-beta-yl acetate

Structural Information

Molecular Formula
C23H33ClO3
SMILES
CC(=O)[C@H]1[C@@H](CC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)Cl
InChI
InChI=1S/C23H33ClO3/c1-13(25)21-20(24)12-19-17-6-5-15-11-16(27-14(2)26)7-9-22(15,3)18(17)8-10-23(19,21)4/h5,16-21H,6-12H2,1-4H3/t16-,17?,18?,19?,20+,21-,22-,23-/m0/s1
InChIKey
VEIABLNKNSOQQY-XAVZRLFQSA-N
Compound name
[(3S,10R,13S,16R,17S)-17-acetyl-16-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.21182 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.21910 196.5
[M+Na]+ 415.20104 201.9
[M-H]- 391.20454 200.5
[M+NH4]+ 410.24564 217.5
[M+K]+ 431.17498 195.7
[M+H-H2O]+ 375.20908 191.4
[M+HCOO]- 437.21002 200.2
[M+CH3COO]- 451.22567 222.9
[M+Na-2H]- 413.18649 192.8
[M]+ 392.21127 194.2
[M]- 392.21237 194.2
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.