CID 75614524

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

Structural Information

Molecular Formula
C15H22O9
SMILES
C1=CC(=CC=C1C(C(CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
InChI
InChI=1S/C15H22O9/c16-5-9(11(19)7-1-3-8(18)4-2-7)23-15-14(22)13(21)12(20)10(6-17)24-15/h1-4,9-22H,5-6H2
InChIKey
NHBYOQPNAVRZAE-UHFFFAOYSA-N
Compound name
2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-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

No literature data available for this compound.

Patent stripe

patents stripe