CID 177827156

Liquiritigenin-7-o-beta-d-apiofuranosyl-4'-o-beta-d-glucopyranoside

Structural Information

Molecular Formula
C26H30O13
SMILES
C1C(OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C26H30O13/c27-9-19-20(30)21(31)22(32)24(39-19)36-13-3-1-12(2-4-13)17-8-16(29)15-6-5-14(7-18(15)38-17)37-25-23(33)26(34,10-28)11-35-25/h1-7,17,19-25,27-28,30-34H,8-11H2/t17?,19-,20-,21+,22-,23+,24-,25+,26-/m1/s1
InChIKey
KEABDZDFSMGRQX-LYWYYRHBSA-N
Compound name
7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.16864 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.17592 222.1
[M+Na]+ 573.15786 231.7
[M-H]- 549.16136 228.6
[M+NH4]+ 568.20246 222.0
[M+K]+ 589.13180 226.7
[M+H-H2O]+ 533.16590 214.5
[M+HCOO]- 595.16684 231.6
[M+CH3COO]- 609.18249 241.6
[M+Na-2H]- 571.14331 246.8
[M]+ 550.16809 234.0
[M]- 550.16919 234.0
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.