CID 491049

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

Structural Information

Molecular Formula
C35H32N4O6
SMILES
C1C[C@H]([C@@H](C1)OCC2=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/C35H32N4O6/c40-25-10-11-27-26(17-25)24(18-36-27)16-29(35(42)43)38-34(41)22-9-12-30-28(15-22)37-33(23-13-14-44-20-23)39(30)31-7-4-8-32(31)45-19-21-5-2-1-3-6-21/h1-3,5-6,9-15,17-18,20,29,31-32,36,40H,4,7-8,16,19H2,(H,38,41)(H,42,43)/t29-,31+,32+/m0/s1
InChIKey
OUMXOXRTLRPNPH-JIZBBPSKSA-N
Compound name
(2S)-2-[[2-(furan-3-yl)-1-[(1R,2R)-2-phenylmethoxycyclopentyl]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

604.2322 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.23948 226.4
[M+Na]+ 627.22142 228.7
[M-H]- 603.22492 240.3
[M+NH4]+ 622.26602 229.1
[M+K]+ 643.19536 226.0
[M+H-H2O]+ 587.22946 219.3
[M+HCOO]- 649.23040 240.0
[M+CH3COO]- 663.24605 232.1
[M+Na-2H]- 625.20687 218.8
[M]+ 604.23165 230.0
[M]- 604.23275 230.0
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.