CID 9844971

139626-60-1

Structural Information

Molecular Formula
C14H23NO12
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)CO)O)O
InChI
InChI=1S/C14H23NO12/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)27-10-8(20)9(21)13(24)26-11(10)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6-,7-,8-,9-,10+,11+,13-,14+/m1/s1
InChIKey
LJKKEBYAXYCTNF-GIXQJHCPSA-N
Compound name
(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

397.12204 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12932 185.6
[M+Na]+ 420.11126 187.3
[M-H]- 396.11476 184.0
[M+NH4]+ 415.15586 188.7
[M+K]+ 436.08520 189.6
[M+H-H2O]+ 380.11930 178.6
[M+HCOO]- 442.12024 190.0
[M+CH3COO]- 456.13589 215.9
[M+Na-2H]- 418.09671 181.0
[M]+ 397.12149 182.6
[M]- 397.12259 182.6
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.