CID 660153

370869-55-9

Structural Information

Molecular Formula

C₂₀H₁₇N₅O₃

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)C(=O)OC

InChI

InChI=1S/C20H17N5O3/c1-12-5-4-8-24-17(12)23-18-15(19(24)26)9-14(20(27)28-2)16(21)25(18)11-13-6-3-7-22-10-13/h3-10,21H,11H2,1-2H3

InChIKey

ZATGYHIEBACAIH-UHFFFAOYSA-N

Compound name

methyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-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: 1
References: 0
Patents: 375.13315 Da
Monoisotopic Mass: 0.9
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]+	376.140426	191.7
[M+Na]+	398.122368	203.7
[M-H]-	374.125874	196.2
[M+NH4]+	393.166973	200.0
[M+K]+	414.096308	196.4
[M+H-H2O]+	358.130410	179.6
[M+HCOO]-	420.131351	209.8
[M+CH3COO]-	434.147001	201.4
[M+Na-2H]-	396.107816	198.7
[M]+	375.13260142	196.3
[M]-	375.13369858	196.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.