CID 3012350

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]-3-methylphenyl]-

Structural Information

Molecular Formula
C30H30N4O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC=C(O5)CCC(=O)O)C)C
InChI
InChI=1S/C30H30N4O5/c1-4-34-28-23(30(37)33(3)24-6-5-14-31-29(24)34)17-20(18-32-28)13-15-38-25-10-7-21(16-19(25)2)26-11-8-22(39-26)9-12-27(35)36/h5-8,10-11,14,16-18H,4,9,12-13,15H2,1-3H3,(H,35,36)
InChIKey
CBXHFORMMJSHED-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]-3-methylphenyl]furan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.2216 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.22888 234.7
[M+Na]+ 549.21082 242.3
[M-H]- 525.21432 242.3
[M+NH4]+ 544.25542 236.6
[M+K]+ 565.18476 240.9
[M+H-H2O]+ 509.21886 222.2
[M+HCOO]- 571.21980 245.4
[M+CH3COO]- 585.23545 240.4
[M+Na-2H]- 547.19627 231.2
[M]+ 526.22105 238.5
[M]- 526.22215 238.5
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.