CID 71297362

Chebi:149168

Structural Information

Molecular Formula
C20H35NO16
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(7(3-23)34-18(9)32)37-20-16(31)14(29)11(26)8(36-20)4-33-19-15(30)13(28)10(25)6(2-22)35-19/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18?,19+,20+/m1/s1
InChIKey
MBSKDMFWVREQOJ-MZMKLWSJSA-N
Compound name
N-[(3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

545.19556 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.20284 221.8
[M+Na]+ 568.18478 220.4
[M-H]- 544.18828 214.2
[M+NH4]+ 563.22938 220.7
[M+K]+ 584.15872 221.8
[M+H-H2O]+ 528.19282 215.2
[M+HCOO]- 590.19376 222.9
[M+CH3COO]- 604.20941 227.4
[M+Na-2H]- 566.17023 247.6
[M]+ 545.19501 220.2
[M]- 545.19611 220.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.