CID 16681750

Mls000877001

Structural Information

Molecular Formula
C17H24O8
SMILES
C1=CC=C(C=C1)CCC(CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C17H24O8/c18-9-12-14(21)15(22)16(23)17(25-12)24-11(8-13(19)20)7-6-10-4-2-1-3-5-10/h1-5,11-12,14-18,21-23H,6-9H2,(H,19,20)
InChIKey
HRYIDVZLDQBLFF-UHFFFAOYSA-N
Compound name
5-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

5
Patents

356.14713 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.15441 180.8
[M+Na]+ 379.13635 183.2
[M-H]- 355.13985 180.6
[M+NH4]+ 374.18095 188.3
[M+K]+ 395.11029 181.9
[M+H-H2O]+ 339.14439 173.4
[M+HCOO]- 401.14533 190.9
[M+CH3COO]- 415.16098 204.4
[M+Na-2H]- 377.12180 178.4
[M]+ 356.14658 179.5
[M]- 356.14768 179.5
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

No patent data available for this compound.