CID 3038973

Brn 0570719

Structural Information

Molecular Formula
C21H29N3O
SMILES
CCCCC(=O)CCN1CCN2CC3=C(CC2C1)C4=CC=CC=C4N3
InChI
InChI=1S/C21H29N3O/c1-2-3-6-17(25)9-10-23-11-12-24-15-21-19(13-16(24)14-23)18-7-4-5-8-20(18)22-21/h4-5,7-8,16,22H,2-3,6,9-15H2,1H3
InChIKey
LMRLLINYQVATTQ-UHFFFAOYSA-N
Compound name
1-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)heptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.23105 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.23833 186.1
[M+Na]+ 362.22027 197.8
[M+NH4]+ 357.26487 193.9
[M+K]+ 378.19421 191.1
[M-H]- 338.22377 187.3
[M+Na-2H]- 360.20572 187.6
[M]+ 339.23050 187.9
[M]- 339.23160 187.9
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.