CID 154699517

Ns00117280

Structural Information

Molecular Formula
C21H22O10
SMILES
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C=O)O)O)O)O)O)O
InChI
InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-9,16,18-21,23-24,26-29H,3,6H2/t16-,18-,19+,20-,21-/m1/s1
InChIKey
BQYYEYGIAKEJPL-QNDFHXLGSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1213 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12858 199.5
[M+Na]+ 457.11052 208.8
[M+NH4]+ 452.15512 201.1
[M+K]+ 473.08446 207.6
[M-H]- 433.11402 200.7
[M+Na-2H]- 455.09597 199.9
[M]+ 434.12075 200.6
[M]- 434.12185 200.6
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.