CID 3012302

[1,1'-biphenyl]-4-carboxylic acid, 4'-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-

Structural Information

Molecular Formula
C29H26N4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C=C4)C5=CC=C(C=C5)C(=O)O)C
InChI
InChI=1S/C29H26N4O4/c1-3-33-26-24(28(34)32(2)25-5-4-15-30-27(25)33)17-19(18-31-26)14-16-37-23-12-10-21(11-13-23)20-6-8-22(9-7-20)29(35)36/h4-13,15,17-18H,3,14,16H2,1-2H3,(H,35,36)
InChIKey
XUGATKZNUPHVAA-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]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.1954 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.20268 227.5
[M+Na]+ 517.18462 235.0
[M-H]- 493.18812 233.7
[M+NH4]+ 512.22922 229.8
[M+K]+ 533.15856 232.4
[M+H-H2O]+ 477.19266 214.0
[M+HCOO]- 539.19360 238.3
[M+CH3COO]- 553.20925 233.0
[M+Na-2H]- 515.17007 228.1
[M]+ 494.19485 227.8
[M]- 494.19595 227.8
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.