CID 102158530

(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-6-[(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C31H26O15
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChI
InChI=1S/C31H26O15/c1-42-19-10-13(2-8-16(19)33)3-9-22(35)45-28-21(44-31-27(39)25(37)26(38)29(46-31)30(40)41)12-20-23(24(28)36)17(34)11-18(43-20)14-4-6-15(32)7-5-14/h2-12,25-27,29,31-33,36-39H,1H3,(H,40,41)/b9-3+/t25-,26-,27+,29-,31+/m0/s1
InChIKey
XXRCMNSCVDUMPU-GIFPAMAMSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.1272 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.13448 241.7
[M+Na]+ 661.11642 246.9
[M-H]- 637.11992 240.8
[M+NH4]+ 656.16102 244.2
[M+K]+ 677.09036 238.8
[M+H-H2O]+ 621.12446 230.0
[M+HCOO]- 683.12540 246.0
[M+CH3COO]- 697.14105 249.9
[M+Na-2H]- 659.10187 263.7
[M]+ 638.12665 258.8
[M]- 638.12775 258.8
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.