CID 49767441

(2s)-2-[[(1r)-2-(3-furyl)-1-[(2s)-2-phenethylcyclohexyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C37H36N4O5
SMILES
C1CCC([C@@H](C1)CCC2=CC=CC=C2)N3C4=C(C=C(C=C4)C(=O)N[C@@H](CC5=CNC6=C5C=C(C=C6)O)C(=O)O)N=C3C7=COC=C7
InChI
InChI=1S/C37H36N4O5/c42-28-13-14-30-29(20-28)27(21-38-30)19-32(37(44)45)40-36(43)25-12-15-34-31(18-25)39-35(26-16-17-46-22-26)41(34)33-9-5-4-8-24(33)11-10-23-6-2-1-3-7-23/h1-3,6-7,12-18,20-22,24,32-33,38,42H,4-5,8-11,19H2,(H,40,43)(H,44,45)/t24-,32-,33?/m0/s1
InChIKey
ASCAWQJPJSEIOM-HZLXZLNUSA-N
Compound name
(2S)-2-[[2-(furan-3-yl)-1-[(2S)-2-(2-phenylethyl)cyclohexyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.26855 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.27583 235.1
[M+Na]+ 639.25777 236.4
[M-H]- 615.26127 246.9
[M+NH4]+ 634.30237 235.1
[M+K]+ 655.23171 231.4
[M+H-H2O]+ 599.26581 225.4
[M+HCOO]- 661.26675 245.2
[M+CH3COO]- 675.28240 239.0
[M+Na-2H]- 637.24322 227.8
[M]+ 616.26800 235.1
[M]- 616.26910 235.1
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.