CID 491299

L-tryptophan, n-[[1-cyclobutyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]-5-hydroxy-

Structural Information

Molecular Formula
C27H24N4O5
SMILES
C1CC(C1)N2C3=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/c32-19-5-6-21-20(12-19)17(13-28-21)11-23(27(34)35)30-26(33)15-4-7-24-22(10-15)29-25(16-8-9-36-14-16)31(24)18-2-1-3-18/h4-10,12-14,18,23,28,32H,1-3,11H2,(H,30,33)(H,34,35)/t23-/m0/s1
InChIKey
JESKZNGYSXVARL-QHCPKHFHSA-N
Compound name
(2S)-2-[[1-cyclobutyl-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

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.18196 208.3
[M+Na]+ 507.16390 211.5
[M-H]- 483.16740 217.8
[M+NH4]+ 502.20850 208.4
[M+K]+ 523.13784 211.2
[M+H-H2O]+ 467.17194 195.0
[M+HCOO]- 529.17288 221.8
[M+CH3COO]- 543.18853 214.8
[M+Na-2H]- 505.14935 203.8
[M]+ 484.17413 219.2
[M]- 484.17523 219.2
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.