CID 3010748

1-naphthalenepropanoic 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]-5,6,7,8-tetrahydro-

Structural Information

Molecular Formula
C29H32N4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCCCC5=C(C=C4)CCC(=O)O)C
InChI
InChI=1S/C29H32N4O4/c1-3-33-27-23(29(36)32(2)24-9-6-15-30-28(24)33)17-19(18-31-27)14-16-37-25-12-10-20(11-13-26(34)35)21-7-4-5-8-22(21)25/h6,9-10,12,15,17-18H,3-5,7-8,11,13-14,16H2,1-2H3,(H,34,35)
InChIKey
MYLXZUVZCRWYKP-UHFFFAOYSA-N
Compound name
3-[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]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.24237 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.24965 227.9
[M+Na]+ 523.23159 233.6
[M-H]- 499.23509 230.9
[M+NH4]+ 518.27619 231.1
[M+K]+ 539.20553 230.6
[M+H-H2O]+ 483.23963 214.9
[M+HCOO]- 545.24057 234.6
[M+CH3COO]- 559.25622 232.1
[M+Na-2H]- 521.21704 227.3
[M]+ 500.24182 226.9
[M]- 500.24292 226.9
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.