CID 22833525

3-methoxy-4-hydroxyphenylglycol glucuronide

Structural Information

Molecular Formula
C15H20O10
SMILES
COC1=C(C=CC(=C1)C(CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C15H20O10/c1-23-9-4-6(7(17)5-16)2-3-8(9)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,7,10-13,15-20H,5H2,1H3,(H,21,22)/t7?,10-,11-,12+,13-,15+/m0/s1
InChIKey
VMWCOZPKGQMCRO-UICVJNQZSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

9
Patents

360.10565 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11293 178.3
[M+Na]+ 383.09487 184.8
[M+NH4]+ 378.13947 179.8
[M+K]+ 399.06881 186.0
[M-H]- 359.09837 176.5
[M+Na-2H]- 381.08032 176.3
[M]+ 360.10510 177.9
[M]- 360.10620 177.9
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

patents stripe