CID 505940

Chembl98838

Structural Information

Molecular Formula
C18H23N3O5
SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1C(=O)N(C)CCC2=CC=CC=C2)C(=O)O)N
InChI
InChI=1S/C18H23N3O5/c1-11(22)20-15-13(19)10-14(18(24)25)26-16(15)17(23)21(2)9-8-12-6-4-3-5-7-12/h3-7,10,13,15-16H,8-9,19H2,1-2H3,(H,20,22)(H,24,25)/t13-,15+,16+/m0/s1
InChIKey
CKFUCCWIUYBYHB-NUEKZKHPSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-amino-2-[methyl(2-phenylethyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

361.16376 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.17104 187.4
[M+Na]+ 384.15298 189.8
[M-H]- 360.15648 193.6
[M+NH4]+ 379.19758 196.8
[M+K]+ 400.12692 189.8
[M+H-H2O]+ 344.16102 178.3
[M+HCOO]- 406.16196 206.6
[M+CH3COO]- 420.17761 224.4
[M+Na-2H]- 382.13843 185.7
[M]+ 361.16321 186.1
[M]- 361.16431 186.1
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.