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

360
Patents

331.13208 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.139356 178.6
[M+Na]+ 354.121298 188.0
[M-H]- 330.124804 183.8
[M+NH4]+ 349.165903 192.7
[M+K]+ 370.095238 180.6
[M+H-H2O]+ 314.129340 167.6
[M+HCOO]- 376.130281 192.8
[M+CH3COO]- 390.145931 188.4
[M+Na-2H]- 352.106746 181.9
[M]+ 331.13153142 176.9
[M]- 331.13262858 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