CID 6993429

20898-44-6

Structural Information

Molecular Formula
C18H23N3O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CN(C=N1)CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)/t15-/m0/s1
InChIKey
OUHPNBGKEMHUCQ-HNNXBMFYSA-N
Compound name
(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

345.16885 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.17613 182.6
[M+Na]+ 368.15807 186.6
[M-H]- 344.16157 185.3
[M+NH4]+ 363.20267 193.5
[M+K]+ 384.13201 184.4
[M+H-H2O]+ 328.16611 173.9
[M+HCOO]- 390.16705 200.0
[M+CH3COO]- 404.18270 210.4
[M+Na-2H]- 366.14352 183.3
[M]+ 345.16830 184.4
[M]- 345.16940 184.4
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

patents stripe