CID 530421

Aristolene

Structural Information

Molecular Formula
C15H24
SMILES
CC1CCCC2=CCC3C(C12C)C3(C)C
InChI
InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h8,10,12-13H,5-7,9H2,1-4H3
InChIKey
FOBXOZMHEKILEY-UHFFFAOYSA-N
Compound name
1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

204.1878 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 150.7
[M+Na]+ 227.17702 160.2
[M-H]- 203.18052 156.7
[M+NH4]+ 222.22162 171.3
[M+K]+ 243.15096 157.5
[M+H-H2O]+ 187.18506 145.7
[M+HCOO]- 249.18600 166.3
[M+CH3COO]- 263.20165 163.0
[M+Na-2H]- 225.16247 156.3
[M]+ 204.18725 151.3
[M]- 204.18835 151.3
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