CID 91857880

Chebi:91280

Structural Information

Molecular Formula
C38H65NO31
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
InChI
InChI=1S/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-38-29(58)32(70-37-27(56)24(53)18(47)11(4-42)65-37)20(49)14(67-38)7-61-35-28(57)31(69-36-26(55)23(52)17(46)10(3-41)64-36)19(48)13(66-35)6-60-34-25(54)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,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
YVZKSYNNHASHOV-IHJPYWPOSA-N
Compound name
N-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

1031.354 Da
Monoisotopic Mass

-12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1032.3613 295.9
[M+Na]+ 1054.3432 294.7
[M-H]- 1030.3467 293.5
[M+NH4]+ 1049.3878 296.2
[M+K]+ 1070.3172 297.8
[M+H-H2O]+ 1014.3513 301.4
[M+HCOO]- 1076.3522 296.6
[M+CH3COO]- 1090.3679 299.0
[M+Na-2H]- 1052.3287 328.9
[M]+ 1031.3535 291.1
[M]- 1031.3545 291.1
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.