CID 131752861

(1xi,2xi)-1-(4-hydroxyphenyl)-1,2,3-propanetriol 3-o-beta-d-glucopyranoside

Structural Information

Molecular Formula
C15H22O9
SMILES
C1=CC(=CC=C1C(C(COC2C(C(C(C(O2)CO)O)O)O)O)O)O
InChI
InChI=1S/C15H22O9/c16-5-10-12(20)13(21)14(22)15(24-10)23-6-9(18)11(19)7-1-3-8(17)4-2-7/h1-4,9-22H,5-6H2
InChIKey
PUGXDKPZBZICDX-UHFFFAOYSA-N
Compound name
2-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

346.12637 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13365 176.2
[M+Na]+ 369.11559 178.8
[M-H]- 345.11909 173.9
[M+NH4]+ 364.16019 182.9
[M+K]+ 385.08953 178.0
[M+H-H2O]+ 329.12363 169.3
[M+HCOO]- 391.12457 183.8
[M+CH3COO]- 405.14022 199.5
[M+Na-2H]- 367.10104 173.3
[M]+ 346.12582 173.2
[M]- 346.12692 173.2
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