CID 16074104

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

Structural Information

Molecular Formula
C31H30N4O7
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC5=C(N4)C=CC(=C5)OCC(=O)O)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C31H30N4O7/c36-28(37)17-42-23-7-8-24-20(13-23)12-21(32-24)15-26(31(39)40)34-30(38)18-6-9-27-25(14-18)33-29(19-10-11-41-16-19)35(27)22-4-2-1-3-5-22/h6-14,16,22,26,32H,1-5,15,17H2,(H,34,38)(H,36,37)(H,39,40)/t26-/m0/s1
InChIKey
LYCDSKFEIOWKDB-SANMLTNESA-N
Compound name
(2S)-3-[5-(carboxymethoxy)-1H-indol-2-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.2114 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.21868 222.6
[M+Na]+ 593.20062 223.9
[M-H]- 569.20412 231.8
[M+NH4]+ 588.24522 224.4
[M+K]+ 609.17456 221.7
[M+H-H2O]+ 553.20866 214.3
[M+HCOO]- 615.20960 233.3
[M+CH3COO]- 629.22525 227.4
[M+Na-2H]- 591.18607 216.8
[M]+ 570.21085 224.5
[M]- 570.21195 224.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.