CID 491287

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

Structural Information

Molecular Formula
C30H28N4O7
SMILES
C1CCC(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
InChI
InChI=1S/C30H28N4O7/c35-27(36)16-41-21-6-7-23-22(13-21)19(14-31-23)12-25(30(38)39)33-29(37)17-5-8-26-24(11-17)32-28(18-9-10-40-15-18)34(26)20-3-1-2-4-20/h5-11,13-15,20,25,31H,1-4,12,16H2,(H,33,37)(H,35,36)(H,38,39)/t25-/m0/s1
InChIKey
JTDQDNWYQTXUIF-VWLOTQADSA-N
Compound name
(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.1958 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.203076 218.1
[M+Na]+ 579.185018 220.3
[M-H]- 555.188524 228.9
[M+NH4]+ 574.229623 222.7
[M+K]+ 595.158958 219.1
[M+H-H2O]+ 539.193060 211.9
[M+HCOO]- 601.194001 231.6
[M+CH3COO]- 615.209651 224.3
[M+Na-2H]- 577.170466 211.0
[M]+ 556.19525142 222.3
[M]- 556.19634858 222.3
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.