CID 491008

1h-benzimidazole-5-carboxamide, n-[(1s)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]-1-cyclohexyl-2-(2-pyridinyl)-

Structural Information

Molecular Formula
C28H29N5O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N)N=C2C5=CC=CC=N5
InChI
InChI=1S/C28H29N5O3/c29-26(35)24(16-18-9-12-21(34)13-10-18)32-28(36)19-11-14-25-23(17-19)31-27(22-8-4-5-15-30-22)33(25)20-6-2-1-3-7-20/h4-5,8-15,17,20,24,34H,1-3,6-7,16H2,(H2,29,35)(H,32,36)/t24-/m0/s1
InChIKey
FTQOVBHUDKSCBP-DEOSSOPVSA-N
Compound name
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.22705 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.23433 212.5
[M+Na]+ 506.21627 214.6
[M-H]- 482.21977 219.9
[M+NH4]+ 501.26087 215.5
[M+K]+ 522.19021 208.0
[M+H-H2O]+ 466.22431 200.0
[M+HCOO]- 528.22525 225.9
[M+CH3COO]- 542.24090 217.6
[M+Na-2H]- 504.20172 211.2
[M]+ 483.22650 207.8
[M]- 483.22760 207.8
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.