CID 3012429

4-[[4-[2-(11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-3-methyl-benzoyl]-methyl-amino]benzoic acid

Structural Information

Molecular Formula
C32H31N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)N(C)C5=CC=C(C=C5)C(=O)O)C)C
InChI
InChI=1S/C32H31N5O5/c1-5-37-28-25(31(39)36(4)26-7-6-15-33-29(26)37)18-21(19-34-28)14-16-42-27-13-10-23(17-20(27)2)30(38)35(3)24-11-8-22(9-12-24)32(40)41/h6-13,15,17-19H,5,14,16H2,1-4H3,(H,40,41)
InChIKey
JUPVWJARVVFJDU-UHFFFAOYSA-N
Compound name
4-[[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-methylbenzoyl]-methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.23254 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.23982 242.6
[M+Na]+ 588.22176 248.4
[M-H]- 564.22526 250.1
[M+NH4]+ 583.26636 242.4
[M+K]+ 604.19570 248.6
[M+H-H2O]+ 548.22980 228.7
[M+HCOO]- 610.23074 253.3
[M+CH3COO]- 624.24639 247.0
[M+Na-2H]- 586.20721 241.0
[M]+ 565.23199 244.9
[M]- 565.23309 244.9
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.