CID 101887602

3''-oxopuerarin

Structural Information

Molecular Formula
C21H18O9
SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H](C(=O)[C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C21H18O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17,19,21-24,26,28H,7H2/t14-,17-,19-,21+/m1/s1
InChIKey
LLPCWHBATNIIFS-QTRJSKNGSA-N
Compound name
8-[(2S,3S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.0951 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10238 194.6
[M+Na]+ 437.08432 202.5
[M-H]- 413.08782 201.3
[M+NH4]+ 432.12892 199.9
[M+K]+ 453.05826 201.0
[M+H-H2O]+ 397.09236 185.5
[M+HCOO]- 459.09330 205.2
[M+CH3COO]- 473.10895 219.4
[M+Na-2H]- 435.06977 195.1
[M]+ 414.09455 195.8
[M]- 414.09565 195.8
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.