CID 86568

17449-92-2

Structural Information

Molecular Formula
C23H33BrO3
SMILES
CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)Br
InChI
InChI=1S/C23H33BrO3/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
InChIKey
USMVITRIRORNNZ-UHFFFAOYSA-N
Compound name
(17-acetyl-16-bromo-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

436.16132 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.16860 204.7
[M+Na]+ 459.15054 211.7
[M-H]- 435.15404 210.9
[M+NH4]+ 454.19514 226.3
[M+K]+ 475.12448 200.0
[M+H-H2O]+ 419.15858 205.2
[M+HCOO]- 481.15952 210.9
[M+CH3COO]- 495.17517 226.6
[M+Na-2H]- 457.13599 202.1
[M]+ 436.16077 218.8
[M]- 436.16187 218.8
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.