CID 15382622

Calocarpin

Structural Information

Molecular Formula
C20H20O4
SMILES
CC(=CCC1=CC2=C(C=C1O)OCC3C2OC4=C3C=CC(=C4)O)C
InChI
InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-18(9-17(12)22)23-10-16-14-6-5-13(21)8-19(14)24-20(15)16/h3,5-9,16,20-22H,4,10H2,1-2H3
InChIKey
CYXCYFYWIZXENQ-UHFFFAOYSA-N
Compound name
2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

324.13617 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14345 175.8
[M+Na]+ 347.12539 184.0
[M-H]- 323.12889 180.9
[M+NH4]+ 342.16999 191.3
[M+K]+ 363.09933 180.5
[M+H-H2O]+ 307.13343 170.1
[M+HCOO]- 369.13437 188.7
[M+CH3COO]- 383.15002 186.4
[M+Na-2H]- 345.11084 178.5
[M]+ 324.13562 177.6
[M]- 324.13672 177.6
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