CID 46937091

1-((1r,2s)-1-{2-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]ethyl}-2-hydroxypropyl)-1h-imidazole-4-carboxamide

Structural Information

Molecular Formula
C22H21ClN4O3
SMILES
C[C@@H]([C@H](CCC1=C2C(=CC=C1)N=C(O2)C3=CC=C(C=C3)Cl)N4C=C(N=C4)C(=O)N)O
InChI
InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19-/m0/s1
InChIKey
SMFRBBHLVBWHGB-DJJJIMSYSA-N
Compound name
1-[(3S,4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.13022 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.13750 200.2
[M+Na]+ 447.11944 208.3
[M-H]- 423.12294 207.3
[M+NH4]+ 442.16404 208.7
[M+K]+ 463.09338 202.9
[M+H-H2O]+ 407.12748 190.8
[M+HCOO]- 469.12842 212.9
[M+CH3COO]- 483.14407 209.0
[M+Na-2H]- 445.10489 197.7
[M]+ 424.12967 205.6
[M]- 424.13077 205.6
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.