CID 14730817

Pre-5-methoxydurmillone

Structural Information

Molecular Formula
C23H22O7
SMILES
CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC4=C(C=C3)OCO4)OC)OC)O)C
InChI
InChI=1S/C23H22O7/c1-12(2)5-7-14-20(25)23(27-4)22(26-3)18-19(24)15(10-28-21(14)18)13-6-8-16-17(9-13)30-11-29-16/h5-6,8-10,25H,7,11H2,1-4H3
InChIKey
DVGPZIMBJLTERM-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-7-hydroxy-5,6-dimethoxy-8-(3-methylbut-2-enyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.13657 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14385 197.8
[M+Na]+ 433.12579 207.5
[M-H]- 409.12929 208.1
[M+NH4]+ 428.17039 208.1
[M+K]+ 449.09973 207.2
[M+H-H2O]+ 393.13383 190.7
[M+HCOO]- 455.13477 213.8
[M+CH3COO]- 469.15042 225.9
[M+Na-2H]- 431.11124 199.1
[M]+ 410.13602 207.6
[M]- 410.13712 207.6
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

No patent data available for this compound.