CID 163104742

[(2r,3s,4s,5r,6s)-5-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C25H24O12
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O)OC(=O)C)O)O
InChI
InChI=1S/C25H24O12/c1-10(26)34-9-18-21(31)23(33)25(35-11(2)27)24(37-18)20-15(30)8-17-19(22(20)32)14(29)7-16(36-17)12-3-5-13(28)6-4-12/h3-8,18,21,23-25,28,30-33H,9H2,1-2H3/t18-,21-,23+,24+,25-/m1/s1
InChIKey
KMFYISKCEINRIB-WIOLZNRFSA-N
Compound name
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.1268 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.13408 216.6
[M+Na]+ 539.11602 221.7
[M-H]- 515.11952 222.8
[M+NH4]+ 534.16062 217.2
[M+K]+ 555.08996 223.8
[M+H-H2O]+ 499.12406 206.6
[M+HCOO]- 561.12500 224.2
[M+CH3COO]- 575.14065 240.9
[M+Na-2H]- 537.10147 213.4
[M]+ 516.12625 221.7
[M]- 516.12735 221.7
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.