CID 154699926

Ns00117647

Structural Information

Molecular Formula
C21H22O11
SMILES
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C21H22O11/c22-10-4-1-9(2-5-10)3-6-12(23)15-13(24)7-11(8-14(15)25)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-2,4-5,7-8,16-19,21-22,24-28H,3,6H2,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
InChIKey
RJFGKPUMNZYKLG-ZFORQUDYSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.1162 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.12348 201.4
[M+Na]+ 473.10542 209.3
[M+NH4]+ 468.15002 201.9
[M+K]+ 489.07936 209.8
[M-H]- 449.10892 201.4
[M+Na-2H]- 471.09087 200.6
[M]+ 450.11565 201.8
[M]- 450.11675 201.8
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.