CID 491170

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

Structural Information

Molecular Formula
C29H28N6O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=NC=CN=C6
InChI
InChI=1S/C29H28N6O4/c36-20-7-8-22-21(14-20)18(15-32-22)13-24(29(38)39)34-28(37)17-6-9-26-23(12-17)33-27(25-16-30-10-11-31-25)35(26)19-4-2-1-3-5-19/h6-12,14-16,19,24,32,36H,1-5,13H2,(H,34,37)(H,38,39)/t24-/m0/s1
InChIKey
IHVOEWGSZFPJKJ-DEOSSOPVSA-N
Compound name
(2S)-2-[(1-cyclohexyl-2-pyrazin-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

524.2172 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.22448 215.5
[M+Na]+ 547.20642 219.1
[M-H]- 523.20992 221.2
[M+NH4]+ 542.25102 216.3
[M+K]+ 563.18036 211.9
[M+H-H2O]+ 507.21446 203.9
[M+HCOO]- 569.21540 224.5
[M+CH3COO]- 583.23105 219.8
[M+Na-2H]- 545.19187 213.6
[M]+ 524.21665 213.3
[M]- 524.21775 213.3
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.