CID 5318544

Daphnoretin methyl ether

Structural Information

Molecular Formula
C20H14O7
SMILES
COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)OC
InChI
InChI=1S/C20H14O7/c1-23-16-7-12-8-18(20(22)27-15(12)10-17(16)24-2)25-13-5-3-11-4-6-19(21)26-14(11)9-13/h3-10H,1-2H3
InChIKey
BCLNKNUUTUITEA-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-3-(2-oxochromen-7-yl)oxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

366.07394 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.08122 180.7
[M+Na]+ 389.06316 193.4
[M-H]- 365.06666 192.4
[M+NH4]+ 384.10776 192.6
[M+K]+ 405.03710 193.1
[M+H-H2O]+ 349.07120 170.8
[M+HCOO]- 411.07214 203.1
[M+CH3COO]- 425.08779 194.0
[M+Na-2H]- 387.04861 189.5
[M]+ 366.07339 192.5
[M]- 366.07449 192.5
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