CID 3012703

2-[[5-[[1-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-2-pyridyl]amino]-4-methyl-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C34H35N7O5S
SMILES
CC1=C(SC(=N1)NC2=NC=C(C=C2)NC(=O)C3(CCCC3)NC(=O)C4=CC5=C(C=C4)N(C(=N5)C6=COC=C6)C7CCCCC7)C(=O)O
InChI
InChI=1S/C34H35N7O5S/c1-20-28(31(43)44)47-33(36-20)39-27-12-10-23(18-35-27)37-32(45)34(14-5-6-15-34)40-30(42)21-9-11-26-25(17-21)38-29(22-13-16-46-19-22)41(26)24-7-3-2-4-8-24/h9-13,16-19,24H,2-8,14-15H2,1H3,(H,37,45)(H,40,42)(H,43,44)(H,35,36,39)
InChIKey
FWHXJGSZJNKNPN-UHFFFAOYSA-N
Compound name
2-[[5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]pyridin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.24207 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.24935 230.8
[M+Na]+ 676.23129 233.2
[M-H]- 652.23479 247.6
[M+NH4]+ 671.27589 233.0
[M+K]+ 692.20523 231.5
[M+H-H2O]+ 636.23933 224.2
[M+HCOO]- 698.24027 242.7
[M+CH3COO]- 712.25592 236.3
[M+Na-2H]- 674.21674 225.4
[M]+ 653.24152 233.5
[M]- 653.24262 233.5
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.