CID 3012720

5-({[4-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)-1-methylpiperidin-4-yl]carbonyl}amino)-1-methyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C35H38N6O5
SMILES
CN1CCC(CC1)(C(=O)NC2=CC3=C(C=C2)N(C(=C3)C(=O)O)C)NC(=O)C4=CC5=C(C=C4)N(C(=N5)C6=COC=C6)C7CCCCC7
InChI
InChI=1S/C35H38N6O5/c1-39-15-13-35(14-16-39,34(45)36-25-9-11-28-24(18-25)20-30(33(43)44)40(28)2)38-32(42)22-8-10-29-27(19-22)37-31(23-12-17-46-21-23)41(29)26-6-4-3-5-7-26/h8-12,17-21,26H,3-7,13-16H2,1-2H3,(H,36,45)(H,38,42)(H,43,44)
InChIKey
MCKYCZOFZVUDES-UHFFFAOYSA-N
Compound name
5-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]-1-methylindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.29034 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.29762 235.8
[M+Na]+ 645.27956 237.7
[M-H]- 621.28306 248.6
[M+NH4]+ 640.32416 237.3
[M+K]+ 661.25350 234.0
[M+H-H2O]+ 605.28760 225.1
[M+HCOO]- 667.28854 245.4
[M+CH3COO]- 681.30419 239.9
[M+Na-2H]- 643.26501 229.0
[M]+ 622.28979 234.8
[M]- 622.29089 234.8
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.