CID 15755770

[(2s,3r,4s,5s,6r)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C33H32O15
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)OC)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O
InChI
InChI=1S/C33H32O15/c1-16(34)45-15-26-30(42)31(43)32(48-27(39)12-6-18-4-9-21(36)22(37)13-18)33(47-26)46-25-11-7-19(28(40)29(25)41)20(35)8-3-17-5-10-24(44-2)23(38)14-17/h3-14,26,30-33,36-38,40-43H,15H2,1-2H3/b8-3+,12-6+/t26-,30-,31+,32-,33-/m1/s1
InChIKey
CXLJITRXRSNEQL-LJGLFGHZSA-N
Compound name
[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.17413 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.18141 244.0
[M+Na]+ 691.16335 249.1
[M-H]- 667.16685 243.9
[M+NH4]+ 686.20795 246.3
[M+K]+ 707.13729 238.9
[M+H-H2O]+ 651.17139 229.3
[M+HCOO]- 713.17233 248.0
[M+CH3COO]- 727.18798 266.1
[M+Na-2H]- 689.14880 266.8
[M]+ 668.17358 259.7
[M]- 668.17468 259.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.