CID 1077321

510760-65-3

Structural Information

Molecular Formula
C20H18N4O4
SMILES
CCOC(=O)C1=CC2=C(N=C3C=CC(=CN3C2=O)C)N(C1=N)CC4=CC=CO4
InChI
InChI=1S/C20H18N4O4/c1-3-27-20(26)14-9-15-18(24(17(14)21)11-13-5-4-8-28-13)22-16-7-6-12(2)10-23(16)19(15)25/h4-10,21H,3,11H2,1-2H3
InChIKey
MQYIEWLAHBVFTL-UHFFFAOYSA-N
Compound name
ethyl 7-(furan-2-ylmethyl)-6-imino-13-methyl-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

2
References

0
Patents

378.1328 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14008 190.1
[M+Na]+ 401.12202 202.1
[M-H]- 377.12552 197.1
[M+NH4]+ 396.16662 200.5
[M+K]+ 417.09596 197.2
[M+H-H2O]+ 361.13006 179.9
[M+HCOO]- 423.13100 210.0
[M+CH3COO]- 437.14665 201.1
[M+Na-2H]- 399.10747 194.4
[M]+ 378.13225 197.4
[M]- 378.13335 197.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.