CID 3010691

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

Structural Information

Molecular Formula
C29H28N4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)C(C)C(=O)O)C
InChI
InChI=1S/C29H28N4O4/c1-4-33-26-23(28(34)32(3)24-10-7-14-30-27(24)33)16-19(17-31-26)13-15-37-25-12-11-20(18(2)29(35)36)21-8-5-6-9-22(21)25/h5-12,14,16-18H,4,13,15H2,1-3H3,(H,35,36)
InChIKey
PPZWAUSKIXUOPC-UHFFFAOYSA-N
Compound name
2-[4-[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-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.21106 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.21834 226.1
[M+Na]+ 519.20028 233.4
[M-H]- 495.20378 230.2
[M+NH4]+ 514.24488 229.6
[M+K]+ 535.17422 231.1
[M+H-H2O]+ 479.20832 213.7
[M+HCOO]- 541.20926 234.7
[M+CH3COO]- 555.22491 231.3
[M+Na-2H]- 517.18573 226.6
[M]+ 496.21051 227.3
[M]- 496.21161 227.3
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.