CID 506039

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

Structural Information

Molecular Formula
C16H24N2O5
SMILES
C[C@H]1CC[C@@H](N1C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)C)NC(=O)C)C
InChI
InChI=1S/C16H24N2O5/c1-8-7-12(16(21)22)23-14(13(8)17-11(4)19)15(20)18-9(2)5-6-10(18)3/h7-10,13-14H,5-6H2,1-4H3,(H,17,19)(H,21,22)/t8-,9-,10-,13+,14+/m0/s1
InChIKey
PBIGXIFVURGLJT-HAOVPJPFSA-N
Compound name
(2R,3R,4S)-3-acetamido-2-[(2S,5S)-2,5-dimethylpyrrolidine-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

324.16852 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17580 176.8
[M+Na]+ 347.15774 181.3
[M-H]- 323.16124 181.3
[M+NH4]+ 342.20234 189.2
[M+K]+ 363.13168 180.6
[M+H-H2O]+ 307.16578 170.1
[M+HCOO]- 369.16672 191.3
[M+CH3COO]- 383.18237 210.8
[M+Na-2H]- 345.14319 171.8
[M]+ 324.16797 175.3
[M]- 324.16907 175.3
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

No patent data available for this compound.