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]+ 405.069746 175.5
[M+Na]+ 427.051688 178.2
[M-H]- 403.055194 174.8
[M+NH4]+ 422.096293 181.6
[M+K]+ 443.025628 181.2
[M+H-H2O]+ 387.059730 172.7
[M+HCOO]- 449.060671 175.2
[M+CH3COO]- 463.076321 209.4
[M+Na-2H]- 425.037136 179.0
[M]+ 404.06192142 179.6
[M]- 404.06301858 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.