CID 3035680

Lewis x trisaccharide

Structural Information

Molecular Formula
C20H35NO15
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O
InChI
InChI=1S/C20H35NO15/c1-6-11(27)13(29)15(31)19(33-6)35-17(8(3-22)21-7(2)25)18(9(26)4-23)36-20-16(32)14(30)12(28)10(5-24)34-20/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1
InChIKey
ZAFUNKXZZPSTLA-MBKDEEHCSA-N
Compound name
N-[(2R,3R,4R,5R)-5,6-dihydroxy-1-oxo-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

177
Patents

529.2007 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.207976 219.1
[M+Na]+ 552.189918 217.3
[M-H]- 528.193424 214.9
[M+NH4]+ 547.234523 218.7
[M+K]+ 568.163858 216.2
[M+H-H2O]+ 512.197960 208.1
[M+HCOO]- 574.198901 220.9
[M+CH3COO]- 588.214551 242.2
[M+Na-2H]- 550.175366 245.4
[M]+ 529.20015142 224.7
[M]- 529.20124858 224.7
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.