CID 6479759

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

Structural Information

Molecular Formula
C29H26N4O4
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=CC=C(C4=CC=CC=C43)/C=C/C(=O)O)C(=O)NC5=C(C=CN=C51)C
InChI
InChI=1S/C29H26N4O4/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/h4-12,14,16-17H,3,13,15H2,1-2H3,(H,32,36)(H,34,35)/b11-9+
InChIKey
LXGYPUMNTJRBBO-PKNBQFBNSA-N
Compound name
(E)-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]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.1954 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.20268 227.1
[M+Na]+ 517.18462 234.7
[M-H]- 493.18812 230.0
[M+NH4]+ 512.22922 230.2
[M+K]+ 533.15856 230.7
[M+H-H2O]+ 477.19266 214.9
[M+HCOO]- 539.19360 235.4
[M+CH3COO]- 553.20925 231.9
[M+Na-2H]- 515.17007 228.2
[M]+ 494.19485 226.6
[M]- 494.19595 226.6
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.