CID 470721

Bdbm2072

Structural Information

Molecular Formula
C18H20N4O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC(=O)OC)C
InChI
InChI=1S/C18H20N4O3/c1-4-22-16-13(10-12(11-20-16)7-8-15(23)25-3)18(24)21(2)14-6-5-9-19-17(14)22/h5-6,9-11H,4,7-8H2,1-3H3
InChIKey
SDDYKNWIADDTLB-UHFFFAOYSA-N
Compound name
methyl 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-13-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.15353 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16081 180.6
[M+Na]+ 363.14275 189.8
[M-H]- 339.14625 182.5
[M+NH4]+ 358.18735 190.8
[M+K]+ 379.11669 189.4
[M+H-H2O]+ 323.15079 170.2
[M+HCOO]- 385.15173 194.7
[M+CH3COO]- 399.16738 215.2
[M+Na-2H]- 361.12820 184.4
[M]+ 340.15298 182.7
[M]- 340.15408 182.7
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.