CID 505936

Chembl71078

Structural Information

Molecular Formula
C17H21N3O5
SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1C(=O)NCCC2=CC=CC=C2)C(=O)O)N
InChI
InChI=1S/C17H21N3O5/c1-10(21)20-14-12(18)9-13(17(23)24)25-15(14)16(22)19-8-7-11-5-3-2-4-6-11/h2-6,9,12,14-15H,7-8,18H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t12-,14+,15+/m0/s1
InChIKey
RFTNJWOYPLIOEB-NWANDNLSSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-amino-2-(2-phenylethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

347.14813 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15541 182.7
[M+Na]+ 370.13735 185.3
[M-H]- 346.14085 187.6
[M+NH4]+ 365.18195 192.0
[M+K]+ 386.11129 184.1
[M+H-H2O]+ 330.14539 173.8
[M+HCOO]- 392.14633 201.6
[M+CH3COO]- 406.16198 218.4
[M+Na-2H]- 368.12280 182.1
[M]+ 347.14758 179.8
[M]- 347.14868 179.8
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.