CID 3012360

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

Structural Information

Molecular Formula
C29H26N4O4
SMILES
CC1=C(C=CC(=C1)C2=CC=C(C=C2)CC(=O)O)OCCC3=CC4=C(NC5=C(C=CC=N5)N(C4=O)C)N=C3
InChI
InChI=1S/C29H26N4O4/c1-18-14-22(21-7-5-19(6-8-21)16-26(34)35)9-10-25(18)37-13-11-20-15-23-27(31-17-20)32-28-24(4-3-12-30-28)33(2)29(23)36/h3-10,12,14-15,17H,11,13,16H2,1-2H3,(H,34,35)(H,30,31,32)
InChIKey
JLXDXMMEWFHOBA-UHFFFAOYSA-N
Compound name
2-[4-[3-methyl-4-[2-(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]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.1954 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.20268 227.5
[M+Na]+ 517.18462 234.6
[M-H]- 493.18812 232.5
[M+NH4]+ 512.22922 229.2
[M+K]+ 533.15856 231.5
[M+H-H2O]+ 477.19266 214.4
[M+HCOO]- 539.19360 237.0
[M+CH3COO]- 553.20925 232.4
[M+Na-2H]- 515.17007 227.8
[M]+ 494.19485 226.3
[M]- 494.19595 226.3
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.