CID 490945

L-tryptophan, n-[(1-cyclohexyl-2-methyl-1h-benzimidazol-5-yl)carbonyl]-6-hydroxy-

Structural Information

Molecular Formula
C26H28N4O4
SMILES
CC1=NC2=C(N1C3CCCCC3)C=CC(=C2)C(=O)N[C@@H](CC4=CNC5=C4C=CC(=C5)O)C(=O)O
InChI
InChI=1S/C26H28N4O4/c1-15-28-22-11-16(7-10-24(22)30(15)18-5-3-2-4-6-18)25(32)29-23(26(33)34)12-17-14-27-21-13-19(31)8-9-20(17)21/h7-11,13-14,18,23,27,31H,2-6,12H2,1H3,(H,29,32)(H,33,34)/t23-/m0/s1
InChIKey
CSOGMZDUHMQULN-QHCPKHFHSA-N
Compound name
(2S)-2-[(1-cyclohexyl-2-methylbenzimidazole-5-carbonyl)amino]-3-(6-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.21106 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.21834 206.7
[M+Na]+ 483.20028 211.1
[M-H]- 459.20378 211.5
[M+NH4]+ 478.24488 213.7
[M+K]+ 499.17422 204.8
[M+H-H2O]+ 443.20832 197.5
[M+HCOO]- 505.20926 218.4
[M+CH3COO]- 519.22491 212.9
[M+Na-2H]- 481.18573 203.6
[M]+ 460.21051 205.2
[M]- 460.21161 205.2
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.