CID 115697

Ciheptolane

Structural Information

Molecular Formula

C₂₀H₂₃NO₂

SMILES

CN(C)CC1COC2(O1)C3=CC=CC=C3CCC4=CC=CC=C24

InChI

InChI=1S/C20H23NO2/c1-21(2)13-17-14-22-20(23-17)18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,17H,11-14H2,1-2H3

InChIKey

QZYFQEXKWXCXJQ-UHFFFAOYSA-N

Compound name

N,N-dimethyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-ylmethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 20
Patents: 309.17288 Da
Monoisotopic Mass: 3.2
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]+	310.180156	172.5
[M+Na]+	332.162098	178.3
[M-H]-	308.165604	183.1
[M+NH4]+	327.206703	189.9
[M+K]+	348.136038	179.0
[M+H-H2O]+	292.170140	166.6
[M+HCOO]-	354.171081	190.3
[M+CH3COO]-	368.186731	183.7
[M+Na-2H]-	330.147546	177.9
[M]+	309.17233142	170.7
[M]-	309.17342858	170.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe