CID 119547

Pnala

Structural Information

Molecular Formula
C14H25NO11
SMILES
CC(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O
InChI
InChI=1S/C14H25NO11/c1-5(19)15-6(2-16)9(21)13(7(20)3-17)26-14-12(24)11(23)10(22)8(4-18)25-14/h2,6-14,17-18,20-24H,3-4H2,1H3,(H,15,19)/t6-,7+,8+,9+,10-,11-,12+,13+,14-/m0/s1
InChIKey
HESSGHHCXGBPAJ-ZBELOFFLSA-N
Compound name
N-[(2R,3R,4S,5R)-3,5,6-trihydroxy-1-oxo-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

476
References

19
Patents

383.14276 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.15004 183.1
[M+Na]+ 406.13198 182.9
[M+NH4]+ 401.17658 198.1
[M+K]+ 422.10592 188.2
[M-H]- 382.13548 176.4
[M+Na-2H]- 404.11743 175.4
[M]+ 383.14221 179.8
[M]- 383.14331 179.8
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

patents stripe