CID 54758598

Neocarrabiose sulfate

Structural Information

Molecular Formula
C12H20O13S
SMILES
C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3OS(=O)(=O)O)CO)O)O)O)O
InChI
InChI=1S/C12H20O13S/c13-1-3-8(25-26(18,19)20)10(6(15)11(17)22-3)24-12-7(16)9-5(14)4(23-12)2-21-9/h3-17H,1-2H2,(H,18,19,20)/t3-,4-,5+,6-,7-,8+,9+,10-,11-,12-/m1/s1
InChIKey
OGFGYTRGDDWUKC-YBFCQOOYSA-N
Compound name
[(2R,3S,4R,5R,6R)-4-[[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

404.06247 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.06975 175.5
[M+Na]+ 427.05169 178.2
[M-H]- 403.05519 174.8
[M+NH4]+ 422.09629 181.6
[M+K]+ 443.02563 181.2
[M+H-H2O]+ 387.05973 172.7
[M+HCOO]- 449.06067 175.2
[M+CH3COO]- 463.07632 209.4
[M+Na-2H]- 425.03714 179.0
[M]+ 404.06192 179.6
[M]- 404.06302 179.6
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.