CID 74087011

4-methoxybenzenepropanol 1-(2-sulfoglucoside)

Structural Information

Molecular Formula
C16H24O10S
SMILES
COC1=CC=C(C=C1)CCCOC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O
InChI
InChI=1S/C16H24O10S/c1-23-11-6-4-10(5-7-11)3-2-8-24-16-15(26-27(20,21)22)14(19)13(18)12(9-17)25-16/h4-7,12-19H,2-3,8-9H2,1H3,(H,20,21,22)
InChIKey
NFHUINPPHVBFGH-UHFFFAOYSA-N
Compound name
[4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.109 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.11628 186.0
[M+Na]+ 431.09822 189.6
[M-H]- 407.10172 187.2
[M+NH4]+ 426.14282 192.6
[M+K]+ 447.07216 188.7
[M+H-H2O]+ 391.10626 178.7
[M+HCOO]- 453.10720 194.0
[M+CH3COO]- 467.12285 211.3
[M+Na-2H]- 429.08367 186.8
[M]+ 408.10845 191.5
[M]- 408.10955 191.5
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

No patent data available for this compound.