CID 3012349

2-furanpropanoic 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
C29H28N4O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C=C4)C5=CC=C(O5)CCC(=O)O)C
InChI
InChI=1S/C29H28N4O5/c1-3-33-27-23(29(36)32(2)24-5-4-15-30-28(24)33)17-19(18-31-27)14-16-37-21-8-6-20(7-9-21)25-12-10-22(38-25)11-13-26(34)35/h4-10,12,15,17-18H,3,11,13-14,16H2,1-2H3,(H,34,35)
InChIKey
YKAPOASLOYJQIA-UHFFFAOYSA-N
Compound name
3-[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-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.206 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.21328 229.3
[M+Na]+ 535.19522 236.6
[M-H]- 511.19872 236.8
[M+NH4]+ 530.23982 231.6
[M+K]+ 551.16916 235.2
[M+H-H2O]+ 495.20326 216.8
[M+HCOO]- 557.20420 240.5
[M+CH3COO]- 571.21985 235.2
[M+Na-2H]- 533.18067 227.1
[M]+ 512.20545 232.4
[M]- 512.20655 232.5
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.