CID 162933347

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-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(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O)O)O
InChI
InChI=1S/C25H26O13/c1-10(26)35-9-17-19(29)21(31)22(32)25(37-17)38-24-20(30)18-14(28)7-12(33-2)8-16(18)36-23(24)11-4-5-13(27)15(6-11)34-3/h4-8,17,19,21-22,25,27-29,31-32H,9H2,1-3H3/t17-,19-,21+,22-,25+/m1/s1
InChIKey
WKUPABLMUDSFFT-YZQASPGFSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.1373 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.14458 220.2
[M+Na]+ 557.12652 225.5
[M-H]- 533.13002 226.6
[M+NH4]+ 552.17112 220.2
[M+K]+ 573.10046 228.8
[M+H-H2O]+ 517.13456 209.5
[M+HCOO]- 579.13550 228.5
[M+CH3COO]- 593.15115 244.9
[M+Na-2H]- 555.11197 217.8
[M]+ 534.13675 228.4
[M]- 534.13785 228.4
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.