CID 5491742

Crotarin

Structural Information

Molecular Formula
C20H16O6
SMILES
CC(=C)C1CC2=C(C=CC(=C2O1)C3=COC4=CC(=CC(=C4C3=O)O)O)O
InChI
InChI=1S/C20H16O6/c1-9(2)16-7-12-14(22)4-3-11(20(12)26-16)13-8-25-17-6-10(21)5-15(23)18(17)19(13)24/h3-6,8,16,21-23H,1,7H2,2H3
InChIKey
YAWLWHBWDHQRRT-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-3-(4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0947 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10198 179.5
[M+Na]+ 375.08392 189.7
[M-H]- 351.08742 187.1
[M+NH4]+ 370.12852 192.2
[M+K]+ 391.05786 186.8
[M+H-H2O]+ 335.09196 173.5
[M+HCOO]- 397.09290 194.4
[M+CH3COO]- 411.10855 190.7
[M+Na-2H]- 373.06937 181.1
[M]+ 352.09415 183.0
[M]- 352.09525 183.0
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.