CID 6479758

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

Structural Information

Molecular Formula
C29H25ClN4O4
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=CC=C(C4=CC=CC=C43)/C=C/C(=O)O)C(=O)NC5=C1N=C(C=C5C)Cl
InChI
InChI=1S/C29H25ClN4O4/c1-3-34-27-22(29(37)33-26-17(2)14-24(30)32-28(26)34)15-18(16-31-27)12-13-38-23-10-8-19(9-11-25(35)36)20-6-4-5-7-21(20)23/h4-11,14-16H,3,12-13H2,1-2H3,(H,33,37)(H,35,36)/b11-9+
InChIKey
PORYDOGNHTYDSC-PKNBQFBNSA-N
Compound name
(E)-3-[4-[2-(5-chloro-2-ethyl-7-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-1-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.15643 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.16371 231.0
[M+Na]+ 551.14565 240.7
[M-H]- 527.14915 233.9
[M+NH4]+ 546.19025 234.1
[M+K]+ 567.11959 236.3
[M+H-H2O]+ 511.15369 218.6
[M+HCOO]- 573.15463 235.3
[M+CH3COO]- 587.17028 236.0
[M+Na-2H]- 549.13110 231.3
[M]+ 528.15588 233.1
[M]- 528.15698 233.1
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.