CID 74977792

Isoswertisin 4'-glucoside

Structural Information

Molecular Formula
C28H32O15
SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O
InChI
InChI=1S/C28H32O15/c1-39-15-7-13(32)18-12(31)6-14(41-26(18)19(15)27-24(37)22(35)20(33)16(8-29)42-27)10-2-4-11(5-3-10)40-28-25(38)23(36)21(34)17(9-30)43-28/h2-7,16-17,20-25,27-30,32-38H,8-9H2,1H3
InChIKey
ZCDDNVDFOHBRBE-UHFFFAOYSA-N
Compound name
5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

608.17413 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.18141 235.6
[M+Na]+ 631.16335 236.3
[M+NH4]+ 626.20795 235.5
[M+K]+ 647.13729 241.9
[M-H]- 607.16685 229.1
[M+Na-2H]- 629.14880 254.5
[M]+ 608.17358 233.6
[M]- 608.17468 233.6
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.