CID 129903146

Sphaerococcenol

Structural Information

Molecular Formula
C20H29BrO2
SMILES
CC(C)[C@@H]1CC=CC2[C@@]1(CC[C@]3(C2[C@](C(=O)C=C3)(C)O)C)CBr
InChI
InChI=1S/C20H29BrO2/c1-13(2)14-6-5-7-15-17-18(3,10-11-20(14,15)12-21)9-8-16(22)19(17,4)23/h5,7-9,13-15,17,23H,6,10-12H2,1-4H3/t14-,15?,17?,18-,19+,20-/m0/s1
InChIKey
MLAJPUJSVVNEHK-DBEUFYCISA-N
Compound name
(4S,8S,8aS,10aR)-8a-(bromomethyl)-4-hydroxy-4,10a-dimethyl-8-propan-2-yl-4a,4b,7,8,9,10-hexahydrophenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1351 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14238 183.8
[M+Na]+ 403.12432 192.8
[M-H]- 379.12782 189.2
[M+NH4]+ 398.16892 206.6
[M+K]+ 419.09826 180.9
[M+H-H2O]+ 363.13236 184.7
[M+HCOO]- 425.13330 192.9
[M+CH3COO]- 439.14895 214.7
[M+Na-2H]- 401.10977 187.1
[M]+ 380.13455 199.2
[M]- 380.13565 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.