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
1
Annotation Hits

0
References

20
Patents

309.17288 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.18016 172.5
[M+Na]+ 332.16210 178.3
[M-H]- 308.16560 183.1
[M+NH4]+ 327.20670 189.9
[M+K]+ 348.13604 179.0
[M+H-H2O]+ 292.17014 166.6
[M+HCOO]- 354.17108 190.3
[M+CH3COO]- 368.18673 183.7
[M+Na-2H]- 330.14755 177.9
[M]+ 309.17233 170.7
[M]- 309.17343 170.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe