CID 511904

.beta.-d-glucopyranoside, 4-(1,1-dimethylethyl)phenyl

Structural Information

Molecular Formula
C16H24O6
SMILES
CC(C)(C)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C16H24O6/c1-16(2,3)9-4-6-10(7-5-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h4-7,11-15,17-20H,8H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1
InChIKey
NWGOCKBHUWIOMK-UXXRCYHCSA-N
Compound name
(2S,3R,4S,5S,6R)-2-(4-tert-butylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.1573 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16458 172.7
[M+Na]+ 335.14652 178.1
[M-H]- 311.15002 174.8
[M+NH4]+ 330.19112 183.8
[M+K]+ 351.12046 176.5
[M+H-H2O]+ 295.15456 166.6
[M+HCOO]- 357.15550 184.6
[M+CH3COO]- 371.17115 198.6
[M+Na-2H]- 333.13197 173.7
[M]+ 312.15675 171.7
[M]- 312.15785 171.7
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.