CID 37720

Xylan, hydrogen sulfate

Structural Information

Molecular Formula
C10H18O21S4
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1
InChIKey
FCCNSUIJIOOXEZ-SJYYZXOBSA-N
Compound name
[(2R,3R,4S,5R)-2-hydroxy-5-[(2S,3R,4S,5R)-5-hydroxy-3,4-disulfooxyoxan-2-yl]oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

849
References

713
Patents

601.92236 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.92964 193.6
[M+Na]+ 624.91158 199.2
[M-H]- 600.91508 191.7
[M+NH4]+ 619.95618 195.8
[M+K]+ 640.88552 191.4
[M+H-H2O]+ 584.91962 188.7
[M+HCOO]- 646.92056 198.6
[M+CH3COO]- 660.93621 235.2
[M+Na-2H]- 622.89703 211.1
[M]+ 601.92181 200.5
[M]- 601.92291 200.5
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

patents stripe