CID 5743089

5-[4-[[(2r)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]-2-methyl-furan-3-carboxylic acid

Structural Information

Molecular Formula
C33H32N4O6
SMILES
CC1=C(C=C(O1)C2=CC=C(C=C2)NC(=O)[C@@H](C)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6)C(=O)O
InChI
InChI=1S/C33H32N4O6/c1-19(31(38)35-24-11-8-21(9-12-24)29-17-26(33(40)41)20(2)43-29)34-32(39)22-10-13-28-27(16-22)36-30(23-14-15-42-18-23)37(28)25-6-4-3-5-7-25/h8-19,25H,3-7H2,1-2H3,(H,34,39)(H,35,38)(H,40,41)/t19-/m1/s1
InChIKey
ARPCRRSGKJUPHR-LJQANCHMSA-N
Compound name
5-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]-2-methylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.2322 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.23948 232.2
[M+Na]+ 603.22142 234.4
[M-H]- 579.22492 248.0
[M+NH4]+ 598.26602 233.9
[M+K]+ 619.19536 233.3
[M+H-H2O]+ 563.22946 223.7
[M+HCOO]- 625.23040 247.8
[M+CH3COO]- 639.24605 238.4
[M+Na-2H]- 601.20687 225.2
[M]+ 580.23165 235.3
[M]- 580.23275 235.3
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.