CID 10548301

3-o-methylfunicone

Structural Information

Molecular Formula
C20H20O8
SMILES
C/C=C/C1=C(C(=O)C(=CO1)C(=O)C2=C(C=C(C=C2OC)OC)C(=O)OC)OC
InChI
InChI=1S/C20H20O8/c1-6-7-14-19(26-4)18(22)13(10-28-14)17(21)16-12(20(23)27-5)8-11(24-2)9-15(16)25-3/h6-10H,1-5H3/b7-6+
InChIKey
WGLRJONCGNNMKL-VOTSOKGWSA-N
Compound name
methyl 3,5-dimethoxy-2-[5-methoxy-4-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

5
Patents

388.1158 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.12308 184.2
[M+Na]+ 411.10502 193.4
[M-H]- 387.10852 192.7
[M+NH4]+ 406.14962 194.8
[M+K]+ 427.07896 193.5
[M+H-H2O]+ 371.11306 175.7
[M+HCOO]- 433.11400 205.9
[M+CH3COO]- 447.12965 222.1
[M+Na-2H]- 409.09047 184.2
[M]+ 388.11525 195.8
[M]- 388.11635 195.8
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