CID 162370956

Chebi:187897

Structural Information

Molecular Formula
C38H65N3O28
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)OC[C@@H](CO)NC=O)CO)CO)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)CO)O)O
InChI
InChI=1S/C38H65N3O28/c1-11(48)40-19-24(53)21(50)14(4-43)62-34(19)61-9-18-23(52)33(69-37-28(57)25(54)22(51)15(5-44)63-37)20(41-12(2)49)35(66-18)67-31-17(7-46)65-38(30(59)27(31)56)68-32-16(6-45)64-36(29(58)26(32)55)60-8-13(3-42)39-10-47/h10,13-38,42-46,50-59H,3-9H2,1-2H3,(H,39,47)(H,40,48)(H,41,49)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24-,25+,26-,27-,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+/m1/s1
InChIKey
SIVJFOGIJQXEIA-GUGKNESXSA-N
Compound name
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(2R)-2-formamido-3-hydroxypropoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1011.3755 Da
Monoisotopic Mass

-11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.3828 304.2
[M+Na]+ 1034.3647 299.7
[M-H]- 1010.3682 301.9
[M+NH4]+ 1029.4093 303.4
[M+K]+ 1050.3387 304.1
[M+H-H2O]+ 994.37276 303.6
[M+HCOO]- 1056.3737 303.6
[M+CH3COO]- 1070.3894 305.8
[M+Na-2H]- 1032.3502 338.8
[M]+ 1011.3750 300.5
[M]- 1011.3760 300.5
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.