CID 3012416

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

Structural Information

Molecular Formula
C30H30N6O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)NCC5=CC=[N+](C=C5)[O-])C)C
InChI
InChI=1S/C30H30N6O4/c1-4-36-27-24(30(38)34(3)25-6-5-12-31-28(25)36)17-22(19-32-27)11-15-40-26-8-7-23(16-20(26)2)29(37)33-18-21-9-13-35(39)14-10-21/h5-10,12-14,16-17,19H,4,11,15,18H2,1-3H3,(H,33,37)
InChIKey
AYVCADPYTNYGSO-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-4-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.23285 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.24013 242.7
[M+Na]+ 561.22207 248.3
[M-H]- 537.22557 247.8
[M+NH4]+ 556.26667 241.4
[M+K]+ 577.19601 240.9
[M+H-H2O]+ 521.23011 231.2
[M+HCOO]- 583.23105 252.9
[M+CH3COO]- 597.24670 243.8
[M+Na-2H]- 559.20752 245.5
[M]+ 538.23230 240.8
[M]- 538.23340 240.8
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.