CID 491295

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

Structural Information

Molecular Formula
C27H24N4O5
SMILES
C1CC1CN2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C27H24N4O5/c32-19-4-5-21-20(11-19)18(12-28-21)10-23(27(34)35)30-26(33)16-3-6-24-22(9-16)29-25(17-7-8-36-14-17)31(24)13-15-1-2-15/h3-9,11-12,14-15,23,28,32H,1-2,10,13H2,(H,30,33)(H,34,35)/t23-/m0/s1
InChIKey
NECQXCUQWVVLBC-QHCPKHFHSA-N
Compound name
(2S)-2-[[1-(cyclopropylmethyl)-2-(furan-3-yl)benzimidazole-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

484.17468 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.18196 202.2
[M+Na]+ 507.16390 210.3
[M-H]- 483.16740 212.4
[M+NH4]+ 502.20850 204.7
[M+K]+ 523.13784 203.9
[M+H-H2O]+ 467.17194 196.5
[M+HCOO]- 529.17288 218.2
[M+CH3COO]- 543.18853 210.1
[M+Na-2H]- 505.14935 199.7
[M]+ 484.17413 209.1
[M]- 484.17523 209.1
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.