CID 6452239

50678-52-9

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

2
Patents

392.21182 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.219096 196.5
[M+Na]+ 415.201038 201.9
[M-H]- 391.204544 200.5
[M+NH4]+ 410.245643 217.5
[M+K]+ 431.174978 195.7
[M+H-H2O]+ 375.209080 191.4
[M+HCOO]- 437.210021 200.2
[M+CH3COO]- 451.225671 222.9
[M+Na-2H]- 413.186486 192.8
[M]+ 392.21127142 194.2
[M]- 392.21236858 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.