CID 100990912

Puerarin 6''-o-xyloside

Structural Information

Molecular Formula
C26H28O13
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
InChI
InChI=1S/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2/t15-,16-,19+,20-,21+,22-,23-,25+,26+/m1/s1
InChIKey
YCFQXQCEEPCZMO-KATYHMCLSA-N
Compound name
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.153 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.16028 228.8
[M+Na]+ 571.14222 232.6
[M-H]- 547.14572 223.8
[M+NH4]+ 566.18682 230.0
[M+K]+ 587.11616 229.1
[M+H-H2O]+ 531.15026 220.2
[M+HCOO]- 593.15120 232.1
[M+CH3COO]- 607.16685 236.3
[M+Na-2H]- 569.12767 251.1
[M]+ 548.15245 238.7
[M]- 548.15355 238.7
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.