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]+ 546.202836 221.8
[M+Na]+ 568.184778 220.4
[M-H]- 544.188284 214.2
[M+NH4]+ 563.229383 220.7
[M+K]+ 584.158718 221.8
[M+H-H2O]+ 528.192820 215.2
[M+HCOO]- 590.193761 222.9
[M+CH3COO]- 604.209411 227.4
[M+Na-2H]- 566.170226 247.6
[M]+ 545.19501142 220.2
[M]- 545.19610858 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

literature stripe

Patent stripe

patents stripe