CID 506038

(2r,3r,4s)-3-acetamido-4-methyl-2-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-2h-pyran-6-carboxylic acid

Structural Information

Molecular Formula
C15H22N2O5
SMILES
C[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)C(=O)N2CCCC2C)C(=O)O
InChI
InChI=1S/C15H22N2O5/c1-8-7-11(15(20)21)22-13(12(8)16-10(3)18)14(19)17-6-4-5-9(17)2/h7-9,12-13H,4-6H2,1-3H3,(H,16,18)(H,20,21)/t8-,9?,12+,13+/m0/s1
InChIKey
MTHHIAWTKHDVET-NPJNEXAHSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-methyl-2-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.15286 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16014 172.6
[M+Na]+ 333.14208 176.7
[M-H]- 309.14558 176.9
[M+NH4]+ 328.18668 185.3
[M+K]+ 349.11602 176.2
[M+H-H2O]+ 293.15012 165.8
[M+HCOO]- 355.15106 187.5
[M+CH3COO]- 369.16671 206.4
[M+Na-2H]- 331.12753 168.8
[M]+ 310.15231 170.4
[M]- 310.15341 170.4
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

No patent data available for this compound.