CID 3010735

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

Structural Information

Molecular Formula
C28H26N4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC5=C(C=C4)C=C(C=C5)CC(=O)O)C
InChI
InChI=1S/C28H26N4O4/c1-3-32-26-23(28(35)31(2)24-5-4-11-29-27(24)32)14-19(17-30-26)10-12-36-22-9-8-20-13-18(15-25(33)34)6-7-21(20)16-22/h4-9,11,13-14,16-17H,3,10,12,15H2,1-2H3,(H,33,34)
InChIKey
FNOYNFBUZUIAIP-UHFFFAOYSA-N
Compound name
2-[6-[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]naphthalen-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.1954 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.20268 223.5
[M+Na]+ 505.18462 231.5
[M-H]- 481.18812 227.7
[M+NH4]+ 500.22922 227.6
[M+K]+ 521.15856 228.7
[M+H-H2O]+ 465.19266 210.9
[M+HCOO]- 527.19360 233.3
[M+CH3COO]- 541.20925 229.2
[M+Na-2H]- 503.17007 225.2
[M]+ 482.19485 224.9
[M]- 482.19595 224.9
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.