CID 484412

84104-94-9

Structural Information

Molecular Formula
C21H31BrO
SMILES
CC(C)C1=C2CC[C@@H]3[C@@](C2=CC(=C1OC)Br)(CCCC3(C)C)C
InChI
InChI=1S/C21H31BrO/c1-13(2)18-14-8-9-17-20(3,4)10-7-11-21(17,5)15(14)12-16(22)19(18)23-6/h12-13,17H,7-11H2,1-6H3/t17-,21+/m0/s1
InChIKey
GNXIHRXUXDYFEB-LAUBAEHRSA-N
Compound name
(4aS,10aS)-6-bromo-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

378.15582 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.16310 186.1
[M+Na]+ 401.14504 195.7
[M-H]- 377.14854 193.0
[M+NH4]+ 396.18964 208.2
[M+K]+ 417.11898 184.0
[M+H-H2O]+ 361.15308 186.0
[M+HCOO]- 423.15402 197.2
[M+CH3COO]- 437.16967 219.5
[M+Na-2H]- 399.13049 188.2
[M]+ 378.15527 203.7
[M]- 378.15637 203.7
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.