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]+ 484.20248 212.0
[M+Na]+ 506.18442 212.4
[M-H]- 482.18792 204.5
[M+NH4]+ 501.22902 211.0
[M+K]+ 522.15836 212.8
[M+H-H2O]+ 466.19246 202.4
[M+HCOO]- 528.19340 213.4
[M+CH3COO]- 542.20905 229.8
[M+Na-2H]- 504.16987 228.5
[M]+ 483.19465 208.8
[M]- 483.19575 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.