CID 70678681

Chebi:232697

Structural Information

Molecular Formula
C22H38N2O19S
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)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O)O)NC(=O)C)O)O
InChI
InChI=1S/C22H38N2O19S/c1-6(27)23-11-16(32)18(9(4-26)39-20(11)34)42-22-17(33)19(14(30)8(3-25)40-22)43-21-12(24-7(2)28)15(31)13(29)10(41-21)5-38-44(35,36)37/h8-22,25-26,29-34H,3-5H2,1-2H3,(H,23,27)(H,24,28)(H,35,36,37)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19+,20-,21+,22+/m1/s1
InChIKey
WPBMSLVPSZDYOZ-XFZXOASTSA-N
Compound name
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.17896 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.18624 240.4
[M+Na]+ 689.16818 239.4
[M-H]- 665.17168 235.8
[M+NH4]+ 684.21278 240.3
[M+K]+ 705.14212 239.2
[M+H-H2O]+ 649.17622 234.0
[M+HCOO]- 711.17716 242.0
[M+CH3COO]- 725.19281 245.9
[M+Na-2H]- 687.15363 267.7
[M]+ 666.17841 244.2
[M]- 666.17951 244.2
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.