CID 3010682

2-[4-[2-(11-ethyl-2,5-dimethyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-1-naphthyl]acetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.21106 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.21834 228.8
[M+Na]+ 519.20028 237.2
[M-H]- 495.20378 233.2
[M+NH4]+ 514.24488 232.7
[M+K]+ 535.17422 234.4
[M+H-H2O]+ 479.20832 216.2
[M+HCOO]- 541.20926 238.2
[M+CH3COO]- 555.22491 234.3
[M+Na-2H]- 517.18573 229.3
[M]+ 496.21051 230.9
[M]- 496.21161 230.9
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.