CID 100927067

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

Structural Information

Molecular Formula
C25H24O14
SMILES
CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC(=O)C)O
InChI
InChI=1S/C25H24O14/c1-9(26)35-8-17-19(32)23(36-10(2)27)21(34)25(38-17)39-24-20(33)18-15(31)6-12(28)7-16(18)37-22(24)11-3-4-13(29)14(30)5-11/h3-7,17,19,21,23,25,28-32,34H,8H2,1-2H3/t17-,19+,21-,23+,25+/m1/s1
InChIKey
BLCDUEDQDVPFKV-WWQYCSPSSA-N
Compound name
[(2R,3S,4S,5R,6S)-4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.1166 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.12388 220.6
[M+Na]+ 571.10582 224.9
[M-H]- 547.10932 225.7
[M+NH4]+ 566.15042 219.0
[M+K]+ 587.07976 228.9
[M+H-H2O]+ 531.11386 210.2
[M+HCOO]- 593.11480 226.7
[M+CH3COO]- 607.13045 246.4
[M+Na-2H]- 569.09127 248.4
[M]+ 548.11605 239.3
[M]- 548.11715 239.3
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.