CID 1077452

510761-65-6

Structural Information

Molecular Formula
C21H25N5O4
SMILES
CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CCCN4CCOCC4
InChI
InChI=1S/C21H25N5O4/c1-2-30-21(28)15-14-16-19(23-17-6-3-4-8-25(17)20(16)27)26(18(15)22)9-5-7-24-10-12-29-13-11-24/h3-4,6,8,14,22H,2,5,7,9-13H2,1H3
InChIKey
KAZKZZWKFPMMDM-UHFFFAOYSA-N
Compound name
ethyl 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.19064 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.19792 198.7
[M+Na]+ 434.17986 213.1
[M+NH4]+ 429.22446 203.2
[M+K]+ 450.15380 206.4
[M-H]- 410.18336 202.2
[M+Na-2H]- 432.16531 203.0
[M]+ 411.19009 201.5
[M]- 411.19119 201.5
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.