CID 490924

L-threonine, n-[[1-cyclohexyl-2-(2-pyridinyl)-1h-benzimidazol-5-yl]carbonyl]-

Structural Information

Molecular Formula
C23H26N4O4
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC=CC=N3)C4CCCCC4)O
InChI
InChI=1S/C23H26N4O4/c1-14(28)20(23(30)31)26-22(29)15-10-11-19-18(13-15)25-21(17-9-5-6-12-24-17)27(19)16-7-3-2-4-8-16/h5-6,9-14,16,20,28H,2-4,7-8H2,1H3,(H,26,29)(H,30,31)/t14-,20+/m1/s1
InChIKey
ZSBYNTCVTYELDZ-VLIAUNLRSA-N
Compound name
(2S,3R)-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.1954 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.20268 197.6
[M+Na]+ 445.18462 200.0
[M-H]- 421.18812 201.3
[M+NH4]+ 440.22922 203.3
[M+K]+ 461.15856 195.4
[M+H-H2O]+ 405.19266 187.1
[M+HCOO]- 467.19360 209.0
[M+CH3COO]- 481.20925 225.2
[M+Na-2H]- 443.17007 195.8
[M]+ 422.19485 194.1
[M]- 422.19595 194.1
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.