CID 131752849

Neoliquiritin 2''-apioside

Structural Information

Molecular Formula
C26H30O13
SMILES
C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/h1-7,17,19-25,27-29,31-34H,8-11H2
InChIKey
NLALNSGFXCKLLY-UHFFFAOYSA-N
Compound name
7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

550.16864 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.17592 223.4
[M+Na]+ 573.15786 230.3
[M+NH4]+ 568.20246 225.5
[M+K]+ 589.13180 232.1
[M-H]- 549.16136 228.1
[M+Na-2H]- 571.14331 240.6
[M]+ 550.16809 225.2
[M]- 550.16919 225.2
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.