CID 162894936

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

Structural Information

Molecular Formula
C24H24O13
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
InChI
InChI=1S/C24H24O13/c1-9(25)34-8-14-16(28)19(31)20(32)24(36-14)37-23-18(30)15-13(7-12(27)22(33-2)17(15)29)35-21(23)10-3-5-11(26)6-4-10/h3-7,14,16,19-20,24,26-29,31-32H,8H2,1-2H3/t14-,16-,19+,20-,24+/m1/s1
InChIKey
ZUFMRXXRSIQSPO-ZWOIFGKBSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-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

520.1217 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.128976 216.5
[M+Na]+ 543.110918 221.8
[M-H]- 519.114424 221.8
[M+NH4]+ 538.155523 216.4
[M+K]+ 559.084858 224.6
[M+H-H2O]+ 503.118960 206.2
[M+HCOO]- 565.119901 223.7
[M+CH3COO]- 579.135551 240.7
[M+Na-2H]- 541.096366 214.1
[M]+ 520.12115142 222.8
[M]- 520.12224858 222.8
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.