CID 511898

(3,4,5-trihydroxy-6-phenoxy-tetrahydro-pyran-2-ylmethoxy)-acetic acid

Structural Information

Molecular Formula
C14H18O8
SMILES
C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COCC(=O)O)O)O)O
InChI
InChI=1S/C14H18O8/c15-10(16)7-20-6-9-11(17)12(18)13(19)14(22-9)21-8-4-2-1-3-5-8/h1-5,9,11-14,17-19H,6-7H2,(H,15,16)/t9-,11-,12+,13-,14-/m1/s1
InChIKey
UWHIFGZPGWUPJB-RGCYKPLRSA-N
Compound name
2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.10016 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10744 166.8
[M+Na]+ 337.08938 171.3
[M-H]- 313.09288 168.6
[M+NH4]+ 332.13398 176.9
[M+K]+ 353.06332 170.7
[M+H-H2O]+ 297.09742 159.6
[M+HCOO]- 359.09836 180.5
[M+CH3COO]- 373.11401 196.4
[M+Na-2H]- 335.07483 167.7
[M]+ 314.09961 166.9
[M]- 314.10071 166.9
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

No patent data available for this compound.