CID 491297

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

Structural Information

Molecular Formula
C36H34N4O6
SMILES
C1CC[C@H]([C@@H](C1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=COC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C36H34N4O6/c41-26-11-12-28-27(18-26)25(19-37-28)17-30(36(43)44)39-35(42)23-10-13-31-29(16-23)38-34(24-14-15-45-21-24)40(31)32-8-4-5-9-33(32)46-20-22-6-2-1-3-7-22/h1-3,6-7,10-16,18-19,21,30,32-33,37,41H,4-5,8-9,17,20H2,(H,39,42)(H,43,44)/t30-,32+,33+/m0/s1
InChIKey
ISBUVIPJVVGESY-FCIJAXDVSA-N
Compound name
(2S)-2-[[2-(furan-3-yl)-1-[(1R,2R)-2-phenylmethoxycyclohexyl]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

618.24786 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.25514 232.1
[M+Na]+ 641.23708 233.4
[M-H]- 617.24058 244.1
[M+NH4]+ 636.28168 231.8
[M+K]+ 657.21102 229.6
[M+H-H2O]+ 601.24512 222.5
[M+HCOO]- 663.24606 242.6
[M+CH3COO]- 677.26171 236.3
[M+Na-2H]- 639.22253 225.8
[M]+ 618.24731 233.1
[M]- 618.24841 233.1
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.