CID 3012645

2-(4-{[(2r)-2-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)propanoyl]amino}phenoxy)-2-methylpropanoic acid

Structural Information

Molecular Formula
C31H34N4O6
SMILES
C[C@H](C(=O)NC1=CC=C(C=C1)OC(C)(C)C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C31H34N4O6/c1-19(28(36)33-22-10-12-24(13-11-22)41-31(2,3)30(38)39)32-29(37)20-9-14-26-25(17-20)34-27(21-15-16-40-18-21)35(26)23-7-5-4-6-8-23/h9-19,23H,4-8H2,1-3H3,(H,32,37)(H,33,36)(H,38,39)/t19-/m1/s1
InChIKey
RAWUHRAOFHSFDM-LJQANCHMSA-N
Compound name
2-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenoxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.24786 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.25514 227.9
[M+Na]+ 581.23708 227.7
[M-H]- 557.24058 238.2
[M+NH4]+ 576.28168 229.7
[M+K]+ 597.21102 226.4
[M+H-H2O]+ 541.24512 218.2
[M+HCOO]- 603.24606 240.2
[M+CH3COO]- 617.26171 254.2
[M+Na-2H]- 579.22253 224.7
[M]+ 558.24731 228.5
[M]- 558.24841 228.5
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.