CID 129320305

Spiroviolene

Structural Information

Molecular Formula
C20H32
SMILES
C[C@@H]1CC[C@H](C12CC[C@@H]3C2=C[C@@]4([C@H]3C(CC4)(C)C)C)C
InChI
InChI=1S/C20H32/c1-13-6-7-14(2)20(13)9-8-15-16(20)12-19(5)11-10-18(3,4)17(15)19/h12-15,17H,6-11H2,1-5H3/t13-,14-,15-,17-,19-/m1/s1
InChIKey
RCIADIYJKCSKCC-SDAMIPCISA-N
Compound name
(2'R,3aS,3bR,5'R,6aR)-2',4,4,5',6a-pentamethylspiro[2,3,3a,3b,5,6-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.2504 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.257676 174.1
[M+Na]+ 295.239618 183.0
[M-H]- 271.243124 182.1
[M+NH4]+ 290.284223 205.9
[M+K]+ 311.213558 176.8
[M+H-H2O]+ 255.247660 171.3
[M+HCOO]- 317.248601 191.7
[M+CH3COO]- 331.264251 186.4
[M+Na-2H]- 293.225066 170.2
[M]+ 272.24985142 172.0
[M]- 272.25094858 172.0
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.