CID 46937111

5-acetamido-5,6-dihydro-4-hydroxy-6-isobutoxy-4h-pyran-2-carboxylic acid

Structural Information

Molecular Formula
C12H19NO6
SMILES
CC(C)CO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)NC(=O)C
InChI
InChI=1S/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/t8-,10+,12+/m0/s1
InChIKey
QDVFOADQCFRSSP-MKPLZMMCSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.12125 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12853 161.2
[M+Na]+ 296.11047 165.8
[M-H]- 272.11397 162.5
[M+NH4]+ 291.15507 174.4
[M+K]+ 312.08441 166.5
[M+H-H2O]+ 256.11851 155.0
[M+HCOO]- 318.11945 177.6
[M+CH3COO]- 332.13510 198.2
[M+Na-2H]- 294.09592 160.7
[M]+ 273.12070 162.0
[M]- 273.12180 162.0
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.