CID 3012346

2-furancarboxylic acid, 5-[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]phenyl]-

Structural Information

Molecular Formula
C27H24N4O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C=C4)C5=CC=C(O5)C(=O)O)C
InChI
InChI=1S/C27H24N4O5/c1-3-31-24-20(26(32)30(2)21-5-4-13-28-25(21)31)15-17(16-29-24)12-14-35-19-8-6-18(7-9-19)22-10-11-23(36-22)27(33)34/h4-11,13,15-16H,3,12,14H2,1-2H3,(H,33,34)
InChIKey
DMWUIAFWZPNPGE-UHFFFAOYSA-N
Compound name
5-[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]phenyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.17468 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.18196 221.1
[M+Na]+ 507.16390 229.3
[M-H]- 483.16740 229.0
[M+NH4]+ 502.20850 224.5
[M+K]+ 523.13784 228.3
[M+H-H2O]+ 467.17194 209.0
[M+HCOO]- 529.17288 233.0
[M+CH3COO]- 543.18853 227.9
[M+Na-2H]- 505.14935 219.9
[M]+ 484.17413 223.7
[M]- 484.17523 223.7
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.