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

literature stripe

Patent stripe

patents stripe