CID 22833673

Bgal(1 -> 4)bglcnac(1 -> 3) [b-gal(1 -> 4)b-glcnac(1 -> 6)]bgal(1 -> 4)glc

Structural Information

Molecular Formula
C40H68N2O31
SMILES
CC(=O)N[C@@H]1[C@H](C([C@H](O[C@H]1O[C@H]2[C@@H]([C@H](O[C@H]([C@H]2O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)CO)O[C@H]3[C@@H](C([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H](C(O5)[C@@H](CO)O)O)O)NC(=O)C)O)O
InChI
InChI=1S/C40H68N2O31/c1-10(50)41-19-25(59)32(18(9-49)67-36(19)72-34-23(57)16(7-47)65-39(28(34)62)68-30(13(53)4-44)21(55)12(52)3-43)70-40-29(63)35(24(58)17(8-48)66-40)73-37-20(42-11(2)51)33(22(56)15(6-46)64-37)71-38-27(61)26(60)31(69-38)14(54)5-45/h3,12-40,44-49,52-63H,4-9H2,1-2H3,(H,41,50)(H,42,51)/t12-,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-,39-,40-/m0/s1
InChIKey
CECUNSINFZGPFB-GYSAPJFVSA-N
Compound name
N-[(2S,3R,4R,6R)-5-[(2S,3R,5S,6R)-4-[(2S,3R,5S,6R)-3-acetamido-4-[(2R,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1072.3806 Da
Monoisotopic Mass

-12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.3879 317.6
[M+Na]+ 1095.3698 311.9
[M-H]- 1071.3733 320.4
[M+NH4]+ 1090.4144 317.5
[M+K]+ 1111.3438 319.3
[M+H-H2O]+ 1055.3779 314.8
[M+HCOO]- 1117.3788 317.2
[M+CH3COO]- 1131.3945 318.9
[M+Na-2H]- 1093.3553 348.8
[M]+ 1072.3801 313.9
[M]- 1072.3811 313.9
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.