CID 121572

Coleon a

Structural Information

Molecular Formula
C20H22O6
SMILES
CC1=C2C(=C(C3=C1C(C(O3)O)(C)CC=C)O)C(=C(C(=O)C2=O)C(C)C)O
InChI
InChI=1S/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,21,24-25H,1,7H2,2-5H3
InChIKey
KGPUDFRSRWIMAU-UHFFFAOYSA-N
Compound name
2,8,9-trihydroxy-3,4-dimethyl-7-propan-2-yl-3-prop-2-enyl-2H-benzo[f][1]benzofuran-5,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

358.14163 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14891 180.0
[M+Na]+ 381.13085 190.8
[M-H]- 357.13435 183.4
[M+NH4]+ 376.17545 196.7
[M+K]+ 397.10479 187.0
[M+H-H2O]+ 341.13889 176.6
[M+HCOO]- 403.13983 193.0
[M+CH3COO]- 417.15548 216.0
[M+Na-2H]- 379.11630 178.9
[M]+ 358.14108 184.5
[M]- 358.14218 184.5
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