CID 3010729

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

Structural Information

Molecular Formula
C32H33N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)NC(=O)CC(C)(C)C(=O)O)C
InChI
InChI=1S/C32H33N5O5/c1-5-37-28-23(30(39)36(4)25-11-8-15-33-29(25)37)17-20(19-34-28)14-16-42-26-13-12-24(21-9-6-7-10-22(21)26)35-27(38)18-32(2,3)31(40)41/h6-13,15,17,19H,5,14,16,18H2,1-4H3,(H,35,38)(H,40,41)
InChIKey
DCTPRMKAJBUEBJ-UHFFFAOYSA-N
Compound name
4-[[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]amino]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.24817 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.25545 244.5
[M+Na]+ 590.23739 249.7
[M-H]- 566.24089 248.5
[M+NH4]+ 585.28199 244.9
[M+K]+ 606.21133 249.1
[M+H-H2O]+ 550.24543 232.1
[M+HCOO]- 612.24637 251.8
[M+CH3COO]- 626.26202 257.7
[M+Na-2H]- 588.22284 246.1
[M]+ 567.24762 246.2
[M]- 567.24872 246.2
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.