CID 1310954

510760-63-1

Structural Information

Molecular Formula
C19H16N4O4
SMILES
CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)C(=O)OC)C=C1
InChI
InChI=1S/C19H16N4O4/c1-11-5-6-15-21-17-14(18(24)22(15)9-11)8-13(19(25)26-2)16(20)23(17)10-12-4-3-7-27-12/h3-9,20H,10H2,1-2H3
InChIKey
PIJWOCZHSVVRII-UHFFFAOYSA-N
Compound name
methyl 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

0
References

0
Patents

364.11716 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12444 185.5
[M+Na]+ 387.10638 198.0
[M-H]- 363.10988 192.7
[M+NH4]+ 382.15098 196.5
[M+K]+ 403.08032 193.3
[M+H-H2O]+ 347.11442 175.6
[M+HCOO]- 409.11536 205.8
[M+CH3COO]- 423.13101 197.0
[M+Na-2H]- 385.09183 190.4
[M]+ 364.11661 192.5
[M]- 364.11771 192.5
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.