CID 137333895

Chebi:143143

Structural Information

Molecular Formula
C32H52N4O21
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H](OC(=O)[C@@H]([C@H]4O)NC(=O)C)CO)CO)CO)CO)O)O
InChI
InChI=1S/C32H52N4O21/c1-9(41)33-17-23(47)26(14(6-38)51-29(17)50)55-31-19(35-11(3)43)25(49)28(16(8-40)53-31)57-32-20(36-12(4)44)24(48)27(15(7-39)54-32)56-30-18(34-10(2)42)22(46)21(45)13(5-37)52-30/h13-28,30-32,37-40,45-49H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,30+,31+,32+/m1/s1
InChIKey
ZWAGRNFKEYEKAL-GIWPWQNKSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-oxooxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.3124 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.31968 282.0
[M+Na]+ 851.30162 276.9
[M-H]- 827.30512 278.6
[M+NH4]+ 846.34622 281.1
[M+K]+ 867.27556 280.4
[M+H-H2O]+ 811.30966 276.3
[M+HCOO]- 873.31060 281.8
[M+CH3COO]- 887.32625 284.6
[M+Na-2H]- 849.28707 316.5
[M]+ 828.31185 285.8
[M]- 828.31295 285.8
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.