CID 12304682

Jamaicin

Structural Information

Molecular Formula
C22H18O6
SMILES
CC1(C=CC2=C(O1)C=CC3=C2OC=C(C3=O)C4=CC5=C(C=C4OC)OCO5)C
InChI
InChI=1S/C22H18O6/c1-22(2)7-6-12-16(28-22)5-4-13-20(23)15(10-25-21(12)13)14-8-18-19(27-11-26-18)9-17(14)24-3/h4-10H,11H2,1-3H3
InChIKey
WITLAWYGGVAFLU-UHFFFAOYSA-N
Compound name
3-(6-methoxy-1,3-benzodioxol-5-yl)-8,8-dimethylpyrano[2,3-f]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

735
Patents

378.11035 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.11763 186.8
[M+Na]+ 401.09957 198.6
[M-H]- 377.10307 199.9
[M+NH4]+ 396.14417 200.4
[M+K]+ 417.07351 199.3
[M+H-H2O]+ 361.10761 179.2
[M+HCOO]- 423.10855 202.5
[M+CH3COO]- 437.12420 199.3
[M+Na-2H]- 399.08502 193.3
[M]+ 378.10980 195.5
[M]- 378.11090 195.5
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