CID 14213555

[(2r,3s,4s,5r,6s)-6-[4-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C23H24O12
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C(C=C2)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O
InChI
InChI=1S/C23H24O12/c1-10(24)33-9-17-20(30)21(31)22(32)23(35-17)34-16-7-4-12(18(28)19(16)29)13(25)5-2-11-3-6-14(26)15(27)8-11/h2-8,17,20-23,26-32H,9H2,1H3/b5-2+/t17-,20-,21+,22-,23-/m1/s1
InChIKey
PLCKXYSWZCDSJH-NYUCKZKASA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.12677 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.13405 209.0
[M+Na]+ 515.11599 212.1
[M-H]- 491.11949 210.6
[M+NH4]+ 510.16059 209.5
[M+K]+ 531.08993 212.1
[M+H-H2O]+ 475.12403 199.9
[M+HCOO]- 537.12497 215.9
[M+CH3COO]- 551.14062 230.9
[M+Na-2H]- 513.10144 203.0
[M]+ 492.12622 210.0
[M]- 492.12732 210.0
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.