CID 3012700

6-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)-4-oxo-1,4-dihydroquinoline-2-carboxylic acid

Structural Information

Molecular Formula
C34H33N5O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC6=C(C=C5)NC(=CC6=O)C(=O)O)N=C2C7=COC=C7
InChI
InChI=1S/C34H33N5O6/c40-29-18-27(32(42)43)36-25-10-9-22(17-24(25)29)35-33(44)34(13-4-5-14-34)38-31(41)20-8-11-28-26(16-20)37-30(21-12-15-45-19-21)39(28)23-6-2-1-3-7-23/h8-12,15-19,23H,1-7,13-14H2,(H,35,44)(H,36,40)(H,38,41)(H,42,43)
InChIKey
LDGZMKKXFAKFBW-UHFFFAOYSA-N
Compound name
6-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-4-oxo-1H-quinoline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.2431 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.25038 228.1
[M+Na]+ 630.23232 230.0
[M-H]- 606.23582 241.2
[M+NH4]+ 625.27692 230.5
[M+K]+ 646.20626 226.6
[M+H-H2O]+ 590.24036 218.4
[M+HCOO]- 652.24130 239.6
[M+CH3COO]- 666.25695 232.8
[M+Na-2H]- 628.21777 223.7
[M]+ 607.24255 226.4
[M]- 607.24365 226.4
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.