CID 3478514

17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one

Structural Information

Molecular Formula
C21H29BrO3
SMILES
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CBr)O)C
InChI
InChI=1S/C21H29BrO3/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,25H,3-10,12H2,1-2H3
InChIKey
IJWRHVPBIVEEQB-UHFFFAOYSA-N
Compound name
17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

408.13 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.13728 195.6
[M+Na]+ 431.11922 203.7
[M-H]- 407.12272 201.0
[M+NH4]+ 426.16382 219.3
[M+K]+ 447.09316 191.1
[M+H-H2O]+ 391.12726 196.5
[M+HCOO]- 453.12820 202.1
[M+CH3COO]- 467.14385 205.2
[M+Na-2H]- 429.10467 196.4
[M]+ 408.12945 208.5
[M]- 408.13055 208.5
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

patents stripe