CID 3012434

4-[2-(11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-3-methyl-n-(2-methyl-3-pyridyl)benzamide

Structural Information

Molecular Formula
C30H30N6O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)NC5=C(N=CC=C5)C)C)C
InChI
InChI=1S/C30H30N6O3/c1-5-36-27-23(30(38)35(4)25-9-7-14-32-28(25)36)17-21(18-33-27)12-15-39-26-11-10-22(16-19(26)2)29(37)34-24-8-6-13-31-20(24)3/h6-11,13-14,16-18H,5,12,15H2,1-4H3,(H,34,37)
InChIKey
BFJAITPCCWBSIR-UHFFFAOYSA-N
Compound name
4-[2-(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)ethoxy]-3-methyl-N-(2-methylpyridin-3-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.2379 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.24518 238.8
[M+Na]+ 545.22712 246.8
[M-H]- 521.23062 245.2
[M+NH4]+ 540.27172 239.5
[M+K]+ 561.20106 243.7
[M+H-H2O]+ 505.23516 223.6
[M+HCOO]- 567.23610 250.2
[M+CH3COO]- 581.25175 243.6
[M+Na-2H]- 543.21257 239.2
[M]+ 522.23735 240.0
[M]- 522.23845 240.0
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.