CID 479320

Pa 510

Structural Information

Molecular Formula
C20H17N3O2
SMILES
C1CCC(CC1)C2=CC3=C(C=C2)N4C(=NC5=C(C4=O)C=NC=C5)C3=O
InChI
InChI=1S/C20H17N3O2/c24-18-14-10-13(12-4-2-1-3-5-12)6-7-17(14)23-19(18)22-16-8-9-21-11-15(16)20(23)25/h6-12H,1-5H2
InChIKey
LJOJZTDCRDYZAC-UHFFFAOYSA-N
Compound name
14-cyclohexyl-2,6,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

274
Patents

331.13208 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13936 178.6
[M+Na]+ 354.12130 188.0
[M-H]- 330.12480 183.8
[M+NH4]+ 349.16590 192.7
[M+K]+ 370.09524 180.6
[M+H-H2O]+ 314.12934 167.6
[M+HCOO]- 376.13028 192.8
[M+CH3COO]- 390.14593 188.4
[M+Na-2H]- 352.10675 181.9
[M]+ 331.13153 176.9
[M]- 331.13263 176.9
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

patents stripe