CID 491156

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

Structural Information

Molecular Formula
C31H31N5O4
SMILES
COC(=O)[C@H](CC1=CNC2=C1C=C(C=C2)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=CC=CC=N5)C6CCCCC6
InChI
InChI=1S/C31H31N5O4/c1-40-31(39)27(16-20-18-33-24-12-11-22(37)17-23(20)24)35-30(38)19-10-13-28-26(15-19)34-29(25-9-5-6-14-32-25)36(28)21-7-3-2-4-8-21/h5-6,9-15,17-18,21,27,33,37H,2-4,7-8,16H2,1H3,(H,35,38)/t27-/m0/s1
InChIKey
SSWBPHAUEJWEIC-MHZLTWQESA-N
Compound name
methyl (2S)-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.2376 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.24488 222.5
[M+Na]+ 560.22682 225.7
[M-H]- 536.23032 230.0
[M+NH4]+ 555.27142 224.7
[M+K]+ 576.20076 219.0
[M+H-H2O]+ 520.23486 210.7
[M+HCOO]- 582.23580 233.5
[M+CH3COO]- 596.25145 227.2
[M+Na-2H]- 558.21227 219.5
[M]+ 537.23705 221.7
[M]- 537.23815 221.7
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.