CID 5743087

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

Structural Information

Molecular Formula
C32H31N5O6S
SMILES
C[C@H](C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)OCC(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C32H31N5O6S/c1-19(30(40)36-32-35-26(18-44-32)20-7-10-24(11-8-20)43-17-28(38)39)33-31(41)21-9-12-27-25(15-21)34-29(22-13-14-42-16-22)37(27)23-5-3-2-4-6-23/h7-16,18-19,23H,2-6,17H2,1H3,(H,33,41)(H,38,39)(H,35,36,40)/t19-/m1/s1
InChIKey
XPWCBXUHSYOAJX-LJQANCHMSA-N
Compound name
2-[4-[2-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]-1,3-thiazol-4-yl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.1995 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.20678 233.8
[M+Na]+ 636.18872 236.2
[M-H]- 612.19222 248.0
[M+NH4]+ 631.23332 235.1
[M+K]+ 652.16266 234.3
[M+H-H2O]+ 596.19676 226.1
[M+HCOO]- 658.19770 245.8
[M+CH3COO]- 672.21335 239.4
[M+Na-2H]- 634.17417 228.2
[M]+ 613.19895 239.1
[M]- 613.20005 239.1
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.