CID 6474459

Chembl144773

Structural Information

Molecular Formula
C18H18N4O3
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)/C=C/C(=O)OC)C
InChI
InChI=1S/C18H18N4O3/c1-4-22-16-13(6-5-11-19-16)18(24)21(2)14-9-7-12(20-17(14)22)8-10-15(23)25-3/h5-11H,4H2,1-3H3/b10-8+
InChIKey
RXPJAHIBFMUCKQ-CSKARUKUSA-N
Compound name
methyl (E)-3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.13788 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14516 179.9
[M+Na]+ 361.12710 189.5
[M-H]- 337.13060 181.9
[M+NH4]+ 356.17170 190.2
[M+K]+ 377.10104 188.5
[M+H-H2O]+ 321.13514 169.6
[M+HCOO]- 383.13608 194.2
[M+CH3COO]- 397.15173 213.9
[M+Na-2H]- 359.11255 183.7
[M]+ 338.13733 181.2
[M]- 338.13843 181.2
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.