CID 343468

Nsc382922

Structural Information

Molecular Formula
C24H29N3O3
SMILES
COC(=O)C1=NC2=C(C3=C1CCCCCCCCCC3)C(=O)N(N2)C4=CC=CC=C4
InChI
InChI=1S/C24H29N3O3/c1-30-24(29)21-19-16-12-7-5-3-2-4-6-11-15-18(19)20-22(25-21)26-27(23(20)28)17-13-9-8-10-14-17/h8-10,13-14H,2-7,11-12,15-16H2,1H3,(H,25,26)
InChIKey
JFIGBWYMELVELZ-UHFFFAOYSA-N
Compound name
methyl 14-oxo-15-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-triene-19-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.2209 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.22818 194.8
[M+Na]+ 430.21012 200.0
[M-H]- 406.21362 195.6
[M+NH4]+ 425.25472 201.1
[M+K]+ 446.18406 194.6
[M+H-H2O]+ 390.21816 187.4
[M+HCOO]- 452.21910 206.0
[M+CH3COO]- 466.23475 201.0
[M+Na-2H]- 428.19557 193.6
[M]+ 407.22035 188.9
[M]- 407.22145 188.9
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.