CID 491288

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

Structural Information

Molecular Formula
C31H30N4O8
SMILES
C1CC[C@H]([C@@H](C1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)OCC(=O)O)C(=O)O)N=C2C6=COC=C6)O
InChI
InChI=1S/C31H30N4O8/c36-27-4-2-1-3-26(27)35-25-8-5-17(11-23(25)33-29(35)18-9-10-42-15-18)30(39)34-24(31(40)41)12-19-14-32-22-7-6-20(13-21(19)22)43-16-28(37)38/h5-11,13-15,24,26-27,32,36H,1-4,12,16H2,(H,34,39)(H,37,38)(H,40,41)/t24-,26+,27+/m0/s1
InChIKey
RTXQLYNGPHDZIL-WYMJOSIYSA-N
Compound name
(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[2-(furan-3-yl)-1-[(1R,2R)-2-hydroxycyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.20636 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.21364 224.1
[M+Na]+ 609.19558 225.3
[M-H]- 585.19908 232.6
[M+NH4]+ 604.24018 224.8
[M+K]+ 625.16952 223.7
[M+H-H2O]+ 569.20362 216.5
[M+HCOO]- 631.20456 233.5
[M+CH3COO]- 645.22021 228.6
[M+Na-2H]- 607.18103 218.1
[M]+ 586.20581 226.3
[M]- 586.20691 226.3
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.