CID 56776296

4-(3-hydroxybutyl)phenyl beta-d-glucopyranoside

Structural Information

Molecular Formula
C16H24O7
SMILES
CC(CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C16H24O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9?,12-,13-,14+,15-,16-/m1/s1
InChIKey
SCUSKAVTYFDOEU-YLHHEPAUSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

328.1522 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.159476 175.8
[M+Na]+ 351.141418 179.7
[M-H]- 327.144924 176.2
[M+NH4]+ 346.186023 185.1
[M+K]+ 367.115358 178.0
[M+H-H2O]+ 311.149460 168.9
[M+HCOO]- 373.150401 186.9
[M+CH3COO]- 387.166051 200.0
[M+Na-2H]- 349.126866 174.1
[M]+ 328.15165142 174.4
[M]- 328.15274858 174.4
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.