CID 6451798

Trilobatin

Structural Information

Molecular Formula
C21H24O10
SMILES
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
InChIKey
GSTCPEBQYSOEHV-QNDFHXLGSA-N
Compound name
1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

40
References

3883
Patents

436.13693 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.14421 201.0
[M+Na]+ 459.12615 209.7
[M+NH4]+ 454.17075 202.5
[M+K]+ 475.10009 208.9
[M-H]- 435.12965 202.0
[M+Na-2H]- 457.11160 200.9
[M]+ 436.13638 201.9
[M]- 436.13748 201.9
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