CID 491048

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

Structural Information

Molecular Formula
C26H24N4O5
SMILES
CC(C)N1C2=C(C=C(C=C2)C(=O)N[C@@H](CC3=CNC4=C3C=C(C=C4)O)C(=O)O)N=C1C5=COC=C5
InChI
InChI=1S/C26H24N4O5/c1-14(2)30-23-6-3-15(9-21(23)28-24(30)16-7-8-35-13-16)25(32)29-22(26(33)34)10-17-12-27-20-5-4-18(31)11-19(17)20/h3-9,11-14,22,27,31H,10H2,1-2H3,(H,29,32)(H,33,34)/t22-/m0/s1
InChIKey
QNJOBLHNORGSQH-QFIPXVFZSA-N
Compound name
(2S)-2-[[2-(furan-3-yl)-1-propan-2-ylbenzimidazole-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

472.17468 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.18196 208.7
[M+Na]+ 495.16390 215.0
[M-H]- 471.16740 216.5
[M+NH4]+ 490.20850 216.0
[M+K]+ 511.13784 211.6
[M+H-H2O]+ 455.17194 201.5
[M+HCOO]- 517.17288 223.8
[M+CH3COO]- 531.18853 216.5
[M+Na-2H]- 493.14935 204.8
[M]+ 472.17413 213.8
[M]- 472.17523 213.8
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.