CID 10840030

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

Structural Information

Molecular Formula
C25H26O13
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)OC(=O)C
InChI
InChI=1S/C25H26O13/c1-11(26)35-10-19-24(36-12(2)27)22(33)23(34)25(38-19)37-18-8-5-14(20(31)21(18)32)15(28)6-3-13-4-7-16(29)17(30)9-13/h3-9,19,22-25,29-34H,10H2,1-2H3/b6-3+/t19-,22-,23-,24-,25-/m1/s1
InChIKey
WUHZXXXUMJNFRO-GBHKBDBMSA-N
Compound name
[(2R,3S,4R,5R,6S)-3-acetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-4,5-dihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.1373 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.14458 216.5
[M+Na]+ 557.12652 218.8
[M-H]- 533.13002 219.1
[M+NH4]+ 552.17112 215.7
[M+K]+ 573.10046 220.4
[M+H-H2O]+ 517.13456 207.0
[M+HCOO]- 579.13550 223.6
[M+CH3COO]- 593.15115 240.8
[M+Na-2H]- 555.11197 209.5
[M]+ 534.13675 220.0
[M]- 534.13785 220.0
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.