CID 76368

Einecs 221-125-9

Structural Information

Molecular Formula
C23H22N2O
SMILES
CC1=NC2=C(C=CC3=C2C(=C1)C4=CC=CC=C4C3=O)NC5CCCCC5
InChI
InChI=1S/C23H22N2O/c1-14-13-19-16-9-5-6-10-17(16)23(26)18-11-12-20(22(24-14)21(18)19)25-15-7-3-2-4-8-15/h5-6,9-13,15,25H,2-4,7-8H2,1H3
InChIKey
SUVPVSBKLBGBFW-UHFFFAOYSA-N
Compound name
12-(cyclohexylamino)-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.17322 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.18050 181.1
[M+Na]+ 365.16244 187.1
[M-H]- 341.16594 187.0
[M+NH4]+ 360.20704 195.4
[M+K]+ 381.13638 179.8
[M+H-H2O]+ 325.17048 170.0
[M+HCOO]- 387.17142 195.3
[M+CH3COO]- 401.18707 189.9
[M+Na-2H]- 363.14789 186.4
[M]+ 342.17267 177.4
[M]- 342.17377 177.4
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

No patent data available for this compound.