CID 118753080

Chembl3526604

Structural Information

Molecular Formula
C19H33NO13
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H](CN([C@@H]3CO)C(=O)C)O)CO)O)O)O
InChI
InChI=1S/C19H33NO13/c1-6-11(25)12(26)14(28)18(30-6)33-17-10(5-22)31-19(15(29)13(17)27)32-16-8(4-21)20(7(2)23)3-9(16)24/h6,8-19,21-22,24-29H,3-5H2,1-2H3/t6-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18+,19-/m1/s1
InChIKey
CXYHCWWDNXTNJQ-QWWIYYRCSA-N
Compound name
1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.1952 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.202476 212.0
[M+Na]+ 506.184418 212.4
[M-H]- 482.187924 204.5
[M+NH4]+ 501.229023 211.0
[M+K]+ 522.158358 212.8
[M+H-H2O]+ 466.192460 202.4
[M+HCOO]- 528.193401 213.4
[M+CH3COO]- 542.209051 229.8
[M+Na-2H]- 504.169866 228.5
[M]+ 483.19465142 208.8
[M]- 483.19574858 208.8
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

No patent data available for this compound.