CID 131753130

6''-acetylliquiritin

Structural Information

Molecular Formula
C23H24O10
SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)C3CC(=O)C4=C(O3)C=C(C=C4)O)O)O)O
InChI
InChI=1S/C23H24O10/c1-11(24)30-10-19-20(27)21(28)22(29)23(33-19)31-14-5-2-12(3-6-14)17-9-16(26)15-7-4-13(25)8-18(15)32-17/h2-8,17,19-23,25,27-29H,9-10H2,1H3
InChIKey
HKUBLIRXXFRGKE-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.13693 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.144206 204.6
[M+Na]+ 483.126148 208.6
[M-H]- 459.129654 211.0
[M+NH4]+ 478.170753 208.0
[M+K]+ 499.100088 209.2
[M+H-H2O]+ 443.134190 195.1
[M+HCOO]- 505.135131 212.4
[M+CH3COO]- 519.150781 229.1
[M+Na-2H]- 481.111596 203.0
[M]+ 460.13638142 205.7
[M]- 460.13747858 205.7
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

patents stripe