CID 5271432

Chembl7366

Structural Information

Molecular Formula
C21H20O5
SMILES
CC1=CC(OC2=C1C=CC(=C2)OC(=O)C3=CC=C(C=C3)C(=O)OC)(C)C
InChI
InChI=1S/C21H20O5/c1-13-12-21(2,3)26-18-11-16(9-10-17(13)18)25-20(23)15-7-5-14(6-8-15)19(22)24-4/h5-12H,1-4H3
InChIKey
MJCVHGXCUYYEPY-UHFFFAOYSA-N
Compound name
1-O-methyl 4-O-(2,2,4-trimethylchromen-7-yl) benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

352.13107 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13835 181.8
[M+Na]+ 375.12029 190.2
[M-H]- 351.12379 190.6
[M+NH4]+ 370.16489 196.6
[M+K]+ 391.09423 188.9
[M+H-H2O]+ 335.12833 173.7
[M+HCOO]- 397.12927 200.5
[M+CH3COO]- 411.14492 214.7
[M+Na-2H]- 373.10574 185.3
[M]+ 352.13052 187.6
[M]- 352.13162 187.6
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