CID 73229629

(s)-mandelic acid o-beta-d-glucopyranoside

Structural Information

Molecular Formula
C14H18O8
SMILES
C1=CC=C(C=C1)C(C(=O)O)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C14H18O8/c15-6-8-9(16)10(17)11(18)14(21-8)22-12(13(19)20)7-4-2-1-3-5-7/h1-5,8-12,14-18H,6H2,(H,19,20)
InChIKey
PRBPGFIPERGSFI-UHFFFAOYSA-N
Compound name
2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

314.10016 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10744 167.5
[M+Na]+ 337.08938 171.2
[M-H]- 313.09288 167.9
[M+NH4]+ 332.13398 176.7
[M+K]+ 353.06332 170.5
[M+H-H2O]+ 297.09742 160.7
[M+HCOO]- 359.09836 178.7
[M+CH3COO]- 373.11401 195.5
[M+Na-2H]- 335.07483 166.6
[M]+ 314.09961 165.1
[M]- 314.10071 165.1
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