CID 2929763

510762-89-7

Structural Information

Molecular Formula
C18H20N4O4
SMILES
CCOCCCN1C2=C(C=C(C1=N)C(=O)OC)C(=O)N3C=CC=CC3=N2
InChI
InChI=1S/C18H20N4O4/c1-3-26-10-6-9-22-15(19)12(18(24)25-2)11-13-16(22)20-14-7-4-5-8-21(14)17(13)23/h4-5,7-8,11,19H,3,6,9-10H2,1-2H3
InChIKey
RULBWHQJVCKPCO-UHFFFAOYSA-N
Compound name
methyl 7-(3-ethoxypropyl)-6-imino-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

356.14847 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.15575 183.4
[M+Na]+ 379.13769 194.1
[M-H]- 355.14119 185.6
[M+NH4]+ 374.18229 194.3
[M+K]+ 395.11163 189.0
[M+H-H2O]+ 339.14573 173.1
[M+HCOO]- 401.14667 202.8
[M+CH3COO]- 415.16232 218.9
[M+Na-2H]- 377.12314 190.0
[M]+ 356.14792 190.7
[M]- 356.14902 190.7
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.