CID 3010695

3-[4-[2-(11-ethyl-4-methyl-6-oxo-5h-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-1-naphthyl]propanoic acid

Structural Information

Molecular Formula
C29H28N4O4
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=CC=C(C4=CC=CC=C43)CCC(=O)O)C(=O)NC5=C(C=CN=C51)C
InChI
InChI=1S/C29H28N4O4/c1-3-33-27-23(29(36)32-26-18(2)12-14-30-28(26)33)16-19(17-31-27)13-15-37-24-10-8-20(9-11-25(34)35)21-6-4-5-7-22(21)24/h4-8,10,12,14,16-17H,3,9,11,13,15H2,1-2H3,(H,32,36)(H,34,35)
InChIKey
YFFCXIIJQQDOND-UHFFFAOYSA-N
Compound name
3-[4-[2-(2-ethyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.21106 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.21834 227.5
[M+Na]+ 519.20028 234.7
[M-H]- 495.20378 230.3
[M+NH4]+ 514.24488 230.5
[M+K]+ 535.17422 231.2
[M+H-H2O]+ 479.20832 215.1
[M+HCOO]- 541.20926 235.6
[M+CH3COO]- 555.22491 232.2
[M+Na-2H]- 517.18573 228.5
[M]+ 496.21051 227.6
[M]- 496.21161 227.6
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.