CID 443469

Sandaracopimaradiene

Structural Information

Molecular Formula
C20H32
SMILES
C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C
InChI
InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1
InChIKey
XDSYKASBVOZOAG-QGZVKYPTSA-N
Compound name
(4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

249
Patents

272.2504 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.25768 171.4
[M+Na]+ 295.23962 182.9
[M+NH4]+ 290.28422 186.1
[M+K]+ 311.21356 168.0
[M-H]- 271.24312 175.6
[M+Na-2H]- 293.22507 178.4
[M]+ 272.24985 174.9
[M]- 272.25095 174.9
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

patents stripe