CID 21722188

Nothofagin

Structural Information

Molecular Formula
C21H24O10
SMILES
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1
InChIKey
VZBPTZZTCBNBOZ-VJXVFPJBSA-N
Compound name
3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

26
References

230
Patents

436.13693 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.14421 201.6
[M+Na]+ 459.12615 210.1
[M+NH4]+ 454.17075 202.8
[M+K]+ 475.10009 209.7
[M-H]- 435.12965 202.1
[M+Na-2H]- 457.11160 200.6
[M]+ 436.13638 202.3
[M]- 436.13748 202.3
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

patents stripe