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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	365.124436	185.5
[M+Na]+	387.106378	198.0
[M-H]-	363.109884	192.7
[M+NH4]+	382.150983	196.5
[M+K]+	403.080318	193.3
[M+H-H2O]+	347.114420	175.6
[M+HCOO]-	409.115361	205.8
[M+CH3COO]-	423.131011	197.0
[M+Na-2H]-	385.091826	190.4
[M]+	364.11661142	192.5
[M]-	364.11770858	192.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.