CID 5275230

Chembl182628

Structural Information

Molecular Formula
C15H23N3O4
SMILES
CC(C)C[C@@H]([C@H]1[C@@H](C[C@@H](O1)C(=O)O)C2=CN=CN2)NC(=O)C
InChI
InChI=1S/C15H23N3O4/c1-8(2)4-11(18-9(3)19)14-10(12-6-16-7-17-12)5-13(22-14)15(20)21/h6-8,10-11,13-14H,4-5H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)/t10-,11-,13+,14+/m0/s1
InChIKey
JVZKLBBWGMIYNM-CDGCEXEKSA-N
Compound name
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-5-yl)oxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

309.16885 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.17613 175.4
[M+Na]+ 332.15807 178.3
[M-H]- 308.16157 177.3
[M+NH4]+ 327.20267 187.4
[M+K]+ 348.13201 177.4
[M+H-H2O]+ 292.16611 167.9
[M+HCOO]- 354.16705 189.8
[M+CH3COO]- 368.18270 203.5
[M+Na-2H]- 330.14352 170.5
[M]+ 309.16830 173.3
[M]- 309.16940 173.3
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