CID 118753016

Chembl3526295

Structural Information

Molecular Formula
C24H26O13
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OCCO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C24H26O13/c1-33-14-3-2-10(6-12(14)27)22-23(37-24-21(32)20(31)18(29)16(9-26)36-24)19(30)17-13(28)7-11(34-5-4-25)8-15(17)35-22/h2-3,6-8,16,18,20-21,24-29,31-32H,4-5,9H2,1H3/t16-,18-,20+,21-,24+/m1/s1
InChIKey
VURLWGHGAXFNQW-ZTHZTRLZSA-N
Compound name
5-hydroxy-7-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

522.1373 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.14458 217.9
[M+Na]+ 545.12652 222.7
[M-H]- 521.13002 221.8
[M+NH4]+ 540.17112 217.2
[M+K]+ 561.10046 224.7
[M+H-H2O]+ 505.13456 207.4
[M+HCOO]- 567.13550 224.4
[M+CH3COO]- 581.15115 239.0
[M+Na-2H]- 543.11197 216.2
[M]+ 522.13675 223.8
[M]- 522.13785 223.8
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.