CID 102081141

4-oxo-4-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methoxy]butanoic acid

Structural Information

Molecular Formula
C32H36O18
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CCC(=O)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O
InChI
InChI=1S/C32H36O18/c1-12-22(37)25(40)27(42)31(46-12)50-30-24(39)21-16(33)9-15(10-17(21)48-29(30)13-3-5-14(44-2)6-4-13)47-32-28(43)26(41)23(38)18(49-32)11-45-20(36)8-7-19(34)35/h3-6,9-10,12,18,22-23,25-28,31-33,37-38,40-43H,7-8,11H2,1-2H3,(H,34,35)/t12-,18+,22-,23+,25+,26-,27+,28+,31-,32+/m0/s1
InChIKey
USWCJNJGZZXFFW-IDPPPKPKSA-N
Compound name
4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.1902 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.19748 255.4
[M+Na]+ 731.17942 258.0
[M-H]- 707.18292 253.2
[M+NH4]+ 726.22402 256.8
[M+K]+ 747.15336 252.3
[M+H-H2O]+ 691.18746 247.4
[M+HCOO]- 753.18840 258.4
[M+CH3COO]- 767.20405 262.0
[M+Na-2H]- 729.16487 279.2
[M]+ 708.18965 267.0
[M]- 708.19075 267.0
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.