CID 5743092

Chembl605616

Structural Information

Molecular Formula
C30H28N4O6
SMILES
C[C@H](C(=O)NC1=CC2=C(C=C1)OC(=C2)C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C30H28N4O6/c1-17(28(35)32-21-8-10-25-20(13-21)15-26(40-25)30(37)38)31-29(36)18-7-9-24-23(14-18)33-27(19-11-12-39-16-19)34(24)22-5-3-2-4-6-22/h7-17,22H,2-6H2,1H3,(H,31,36)(H,32,35)(H,37,38)/t17-/m1/s1
InChIKey
UWMMMQGOSJLPFE-QGZVFWFLSA-N
Compound name
5-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.20087 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.20815 220.4
[M+Na]+ 563.19009 223.3
[M-H]- 539.19359 233.9
[M+NH4]+ 558.23469 224.8
[M+K]+ 579.16403 222.4
[M+H-H2O]+ 523.19813 212.7
[M+HCOO]- 585.19907 235.5
[M+CH3COO]- 599.21472 227.3
[M+Na-2H]- 561.17554 216.1
[M]+ 540.20032 223.6
[M]- 540.20142 223.6
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.