CID 506041

(2r,3r,4s)-3-acetamido-2-[(2r,5s)-2,5-diethylpyrrolidine-1-carbonyl]-4-methyl-3,4-dihydro-2h-pyran-6-carboxylic acid

Structural Information

Molecular Formula
C18H28N2O5
SMILES
CC[C@H]1CC[C@H](N1C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)C)NC(=O)C)CC
InChI
InChI=1S/C18H28N2O5/c1-5-12-7-8-13(6-2)20(12)17(22)16-15(19-11(4)21)10(3)9-14(25-16)18(23)24/h9-10,12-13,15-16H,5-8H2,1-4H3,(H,19,21)(H,23,24)/t10-,12-,13+,15+,16+/m0/s1
InChIKey
JEURNHQLJIBQTF-XGVIZULCSA-N
Compound name
(2R,3R,4S)-3-acetamido-2-[(2S,5R)-2,5-diethylpyrrolidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.19983 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20711 185.9
[M+Na]+ 375.18905 189.5
[M-H]- 351.19255 190.0
[M+NH4]+ 370.23365 197.1
[M+K]+ 391.16299 188.4
[M+H-H2O]+ 335.19709 178.8
[M+HCOO]- 397.19803 199.7
[M+CH3COO]- 411.21368 216.7
[M+Na-2H]- 373.17450 179.9
[M]+ 352.19928 185.1
[M]- 352.20038 185.1
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.