CID 3012433

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

Structural Information

Molecular Formula
C29H28N6O4
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=C(C=C(C=C3)C(=O)NC4=C[N+](=CC=C4)[O-])C)C(=O)NC5=C(C=CN=C51)C
InChI
InChI=1S/C29H28N6O4/c1-4-35-26-23(29(37)33-25-18(2)9-11-30-27(25)35)15-20(16-31-26)10-13-39-24-8-7-21(14-19(24)3)28(36)32-22-6-5-12-34(38)17-22/h5-9,11-12,14-17H,4,10,13H2,1-3H3,(H,32,36)(H,33,37)
InChIKey
XBHDYXBERYRMEA-UHFFFAOYSA-N
Compound name
4-[2-(2-ethyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl)ethoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2172 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.22448 238.1
[M+Na]+ 547.20642 243.8
[M-H]- 523.20992 242.3
[M+NH4]+ 542.25102 236.8
[M+K]+ 563.18036 236.1
[M+H-H2O]+ 507.21446 227.3
[M+HCOO]- 569.21540 247.4
[M+CH3COO]- 583.23105 239.2
[M+Na-2H]- 545.19187 241.2
[M]+ 524.21665 234.5
[M]- 524.21775 234.5
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.