CID 3012428

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

Structural Information

Molecular Formula
C29H28N6O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)N=C5C=CC=CN5O)C)C
InChI
InChI=1S/C29H28N6O4/c1-4-34-26-22(29(37)33(3)23-8-7-13-30-27(23)34)17-20(18-31-26)12-15-39-24-11-10-21(16-19(24)2)28(36)32-25-9-5-6-14-35(25)38/h5-11,13-14,16-18,38H,4,12,15H2,1-3H3
InChIKey
MUZMKPDRQNACCM-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]-N-(1-hydroxypyridin-2-ylidene)-3-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2172 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.22448 237.2
[M+Na]+ 547.20642 245.6
[M-H]- 523.20992 243.9
[M+NH4]+ 542.25102 237.8
[M+K]+ 563.18036 243.1
[M+H-H2O]+ 507.21446 222.1
[M+HCOO]- 569.21540 249.1
[M+CH3COO]- 583.23105 242.3
[M+Na-2H]- 545.19187 238.2
[M]+ 524.21665 238.6
[M]- 524.21775 238.6
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.