CID 44429735

Chembl390639

Structural Information

Molecular Formula
C24H24O13
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)OC)O)O)O
InChI
InChI=1S/C24H24O13/c1-9(25)34-8-16-18(29)20(31)21(32)24(36-16)37-23-19(30)17-13(28)6-11(26)7-15(17)35-22(23)10-3-4-12(27)14(5-10)33-2/h3-7,16,18,20-21,24,26-29,31-32H,8H2,1-2H3/t16-,18-,20+,21-,24+/m1/s1
InChIKey
DSLVJFBJCIYHLK-ZTHZTRLZSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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]+ 521.12898 216.5
[M+Na]+ 543.11092 221.8
[M-H]- 519.11442 221.8
[M+NH4]+ 538.15552 216.4
[M+K]+ 559.08486 224.6
[M+H-H2O]+ 503.11896 206.2
[M+HCOO]- 565.11990 223.7
[M+CH3COO]- 579.13555 240.7
[M+Na-2H]- 541.09637 214.1
[M]+ 520.12115 222.8
[M]- 520.12225 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.