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

2
Annotation Hits: 0
References: 153
Patents: 204.1878 Da
Monoisotopic Mass: 4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.195076	150.7
[M+Na]+	227.177018	160.2
[M-H]-	203.180524	156.7
[M+NH4]+	222.221623	171.3
[M+K]+	243.150958	157.5
[M+H-H2O]+	187.185060	145.7
[M+HCOO]-	249.186001	166.3
[M+CH3COO]-	263.201651	163.0
[M+Na-2H]-	225.162466	156.3
[M]+	204.18725142	151.3
[M]-	204.18834858	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe