CID 4631412

3-ethenyl-4-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2h-pyran-5-carboxylic acid

Structural Information

Molecular Formula
C16H22O10
SMILES
C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC=O
InChI
InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)
InChIKey
PUEUIRDVQIKCCG-UHFFFAOYSA-N
Compound name
3-ethenyl-4-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

374.1213 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.12858 183.1
[M+Na]+ 397.11052 189.2
[M+NH4]+ 392.15512 184.1
[M+K]+ 413.08446 189.8
[M-H]- 373.11402 182.4
[M+Na-2H]- 395.09597 179.2
[M]+ 374.12075 182.9
[M]- 374.12185 182.9
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

patents stripe