CID 129903168

12s-hydroxybromosphaerol

Structural Information

Molecular Formula
C20H32Br2O2
SMILES
CC(C)[C@@H]1CC=CC2[C@@]1(CC[C@]3(C2[C@]([C@H](C[C@@H]3Br)O)(C)O)C)CBr
InChI
InChI=1S/C20H32Br2O2/c1-12(2)13-6-5-7-14-17-18(3,8-9-20(13,14)11-21)15(22)10-16(23)19(17,4)24/h5,7,12-17,23-24H,6,8-11H2,1-4H3/t13-,14?,15-,16-,17?,18+,19+,20-/m0/s1
InChIKey
XQZDHNLVPFXQTQ-DGJVZHMZSA-N
Compound name
(1S,3S,4S,8S,8aS,10aS)-1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,4b,7,8,9,10-octahydro-1H-phenanthrene-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.0769 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.08418 186.4
[M+Na]+ 485.06612 193.4
[M-H]- 461.06962 190.8
[M+NH4]+ 480.11072 205.3
[M+K]+ 501.04006 178.0
[M+H-H2O]+ 445.07416 195.8
[M+HCOO]- 507.07510 189.7
[M+CH3COO]- 521.09075 226.3
[M+Na-2H]- 483.05157 187.9
[M]+ 462.07635 216.2
[M]- 462.07745 216.2
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.