CID 3012426

4-[2-(11-ethyl-5-methyl-6-oxo-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=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)NC5=C[N+](=CC=C5)[O-])C)C
InChI
InChI=1S/C29H28N6O4/c1-4-35-26-23(29(37)33(3)24-8-5-12-30-27(24)35)16-20(17-31-26)11-14-39-25-10-9-21(15-19(25)2)28(36)32-22-7-6-13-34(38)18-22/h5-10,12-13,15-18H,4,11,14H2,1-3H3,(H,32,36)
InChIKey
FLDSFTIBWWVVJS-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-(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

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.22448 238.7
[M+Na]+ 547.20642 244.7
[M-H]- 523.20992 244.0
[M+NH4]+ 542.25102 238.0
[M+K]+ 563.18036 237.5
[M+H-H2O]+ 507.21446 227.4
[M+HCOO]- 569.21540 249.2
[M+CH3COO]- 583.23105 241.2
[M+Na-2H]- 545.19187 241.9
[M]+ 524.21665 236.5
[M]- 524.21775 236.5
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.