CID 46881984

N-[[1-cyclohexyl-2-(1-methyl-1h-pyrrol-2-yl)-1h-benzimidazol-5-yl]carbonyl]-5-hydroxy-l-tryptophan

Structural Information

Molecular Formula
C30H31N5O4
SMILES
CN1C=CC=C1C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)N[C@@H](CC5=CNC6=C5C=C(C=C6)O)C(=O)O
InChI
InChI=1S/C30H31N5O4/c1-34-13-5-8-27(34)28-32-24-14-18(9-12-26(24)35(28)20-6-3-2-4-7-20)29(37)33-25(30(38)39)15-19-17-31-23-11-10-21(36)16-22(19)23/h5,8-14,16-17,20,25,31,36H,2-4,6-7,15H2,1H3,(H,33,37)(H,38,39)/t25-/m0/s1
InChIKey
SXWYQCYYJVHYME-VWLOTQADSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

525.2376 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.24488 218.4
[M+Na]+ 548.22682 222.1
[M-H]- 524.23032 226.3
[M+NH4]+ 543.27142 222.9
[M+K]+ 564.20076 215.9
[M+H-H2O]+ 508.23486 209.1
[M+HCOO]- 570.23580 229.5
[M+CH3COO]- 584.25145 223.7
[M+Na-2H]- 546.21227 212.0
[M]+ 525.23705 217.7
[M]- 525.23815 217.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.