CID 3010692

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]-

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)CCC(=O)O)C
InChI
InChI=1S/C29H28N4O4/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/h4-10,12,15,17-18H,3,11,13-14,16H2,1-2H3,(H,34,35)
InChIKey
HTNMNDZWBQMTFH-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]naphthalen-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.21106 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.21834 227.6
[M+Na]+ 519.20028 235.2
[M-H]- 495.20378 231.5
[M+NH4]+ 514.24488 231.1
[M+K]+ 535.17422 232.1
[M+H-H2O]+ 479.20832 214.8
[M+HCOO]- 541.20926 237.0
[M+CH3COO]- 555.22491 232.8
[M+Na-2H]- 517.18573 228.8
[M]+ 496.21051 229.2
[M]- 496.21161 229.2
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.