CID 3010716

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

Structural Information

Molecular Formula
C31H32N4O4
SMILES
CCN1C2=C(C=CC(=N2)C)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)CC(C)C(=O)O)C
InChI
InChI=1S/C31H32N4O4/c1-5-35-28-25(30(36)34(4)26-12-10-20(3)33-29(26)35)17-21(18-32-28)14-15-39-27-13-11-22(16-19(2)31(37)38)23-8-6-7-9-24(23)27/h6-13,17-19H,5,14-16H2,1-4H3,(H,37,38)
InChIKey
AECTYKNUMADBGE-UHFFFAOYSA-N
Compound name
3-[4-[2-(2-ethyl-5,9-dimethyl-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]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2424 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.24968 235.4
[M+Na]+ 547.23162 242.5
[M-H]- 523.23512 239.5
[M+NH4]+ 542.27622 238.0
[M+K]+ 563.20556 240.2
[M+H-H2O]+ 507.23966 222.8
[M+HCOO]- 569.24060 243.2
[M+CH3COO]- 583.25625 240.0
[M+Na-2H]- 545.21707 234.2
[M]+ 524.24185 237.5
[M]- 524.24295 237.5
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.