CID 13940612

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

Structural Information

Molecular Formula
C24H24O14
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=C(C(=C3)O)OC)O)C4=CC(=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C24H24O14/c1-8(25)35-7-14-16(29)19(32)20(33)24(37-14)38-23-18(31)15-13(6-12(28)22(34-2)17(15)30)36-21(23)9-3-4-10(26)11(27)5-9/h3-6,14,16,19-20,24,26-30,32-33H,7H2,1-2H3/t14-,16-,19+,20-,24+/m1/s1
InChIKey
UZMXXPUWSOLRLS-ZWOIFGKBSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.1166 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.12388 223.7
[M+Na]+ 559.10582 228.3
[M-H]- 535.10932 220.5
[M+NH4]+ 554.15042 225.4
[M+K]+ 575.07976 221.6
[M+H-H2O]+ 519.11386 209.2
[M+HCOO]- 581.11480 227.6
[M+CH3COO]- 595.13045 243.7
[M+Na-2H]- 557.09127 245.3
[M]+ 536.11605 234.5
[M]- 536.11715 234.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.