CID 484446

Xwjnvfwxdlzwej-xkgzkeixsa-n

Structural Information

Molecular Formula
C20H27BrO2
SMILES
CC(C)C1=C(C=CC2=C1C(=O)[C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)Br)O
InChI
InChI=1S/C20H27BrO2/c1-11(2)14-13(22)8-7-12-15(14)17(23)16(21)18-19(3,4)9-6-10-20(12,18)5/h7-8,11,16,18,22H,6,9-10H2,1-5H3/t16-,18-,20+/m0/s1
InChIKey
XWJNVFWXDLZWEJ-XKGZKEIXSA-N
Compound name
(4aS,10R,10aS)-10-bromo-7-hydroxy-1,1,4a-trimethyl-8-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.11945 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12673 182.3
[M+Na]+ 401.10867 192.8
[M-H]- 377.11217 188.4
[M+NH4]+ 396.15327 203.9
[M+K]+ 417.08261 180.7
[M+H-H2O]+ 361.11671 183.0
[M+HCOO]- 423.11765 192.6
[M+CH3COO]- 437.13330 217.0
[M+Na-2H]- 399.09412 184.4
[M]+ 378.11890 199.2
[M]- 378.12000 199.2
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.