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]+ 557.20308 218.1
[M+Na]+ 579.18502 220.3
[M-H]- 555.18852 228.9
[M+NH4]+ 574.22962 222.7
[M+K]+ 595.15896 219.1
[M+H-H2O]+ 539.19306 211.9
[M+HCOO]- 601.19400 231.6
[M+CH3COO]- 615.20965 224.3
[M+Na-2H]- 577.17047 211.0
[M]+ 556.19525 222.3
[M]- 556.19635 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.