CID 129903167

(1s,4r,8s,8as,10as)-1-bromo-8a-(bromomethyl)-8-isopropyl-4,10a-dimethyl-2,3,4a,4b,7,8,9,10-octahydro-1h-phenanthren-4-ol

Structural Information

Molecular Formula
C20H32Br2O
SMILES
CC(C)[C@@H]1CC=CC2[C@@]1(CC[C@]3(C2[C@](CC[C@@H]3Br)(C)O)C)CBr
InChI
InChI=1S/C20H32Br2O/c1-13(2)14-6-5-7-15-17-18(3,10-11-20(14,15)12-21)16(22)8-9-19(17,4)23/h5,7,13-17,23H,6,8-12H2,1-4H3/t14-,15?,16-,17?,18+,19+,20-/m0/s1
InChIKey
ZMLPTEUWDOZWSU-PXDWZMHSSA-N
Compound name
(1S,4R,8S,8aS,10aS)-1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,4b,7,8,9,10-octahydro-1H-phenanthren-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.082 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.08928 184.6
[M+Na]+ 469.07122 191.6
[M-H]- 445.07472 190.0
[M+NH4]+ 464.11582 204.5
[M+K]+ 485.04516 176.3
[M+H-H2O]+ 429.07926 193.8
[M+HCOO]- 491.08020 189.1
[M+CH3COO]- 505.09585 225.6
[M+Na-2H]- 467.05667 186.6
[M]+ 446.08145 214.3
[M]- 446.08255 214.3
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.