CID 3012436

4-[4-[2-(11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-n,3-dimethyl-anilino]benzoic acid

Structural Information

Molecular Formula
C31H31N5O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)N(C)C5=CC=C(C=C5)C(=O)O)C)C
InChI
InChI=1S/C31H31N5O4/c1-5-36-28-25(30(37)35(4)26-7-6-15-32-29(26)36)18-21(19-33-28)14-16-40-27-13-12-24(17-20(27)2)34(3)23-10-8-22(9-11-23)31(38)39/h6-13,15,17-19H,5,14,16H2,1-4H3,(H,38,39)
InChIKey
ODYBLMRZRIFIND-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]-N,3-dimethylanilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.2376 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.24488 238.7
[M+Na]+ 560.22682 245.3
[M-H]- 536.23032 246.2
[M+NH4]+ 555.27142 239.8
[M+K]+ 576.20076 244.4
[M+H-H2O]+ 520.23486 224.7
[M+HCOO]- 582.23580 250.3
[M+CH3COO]- 596.25145 243.7
[M+Na-2H]- 558.21227 238.0
[M]+ 537.23705 240.6
[M]- 537.23815 240.6
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.