CID 9981481

Atrovirinone

Structural Information

Molecular Formula
C25H28O8
SMILES
CC(=CCC1=C(C(=O)C(=C(C1=O)OC)OC2=CC(=CC(=C2C(=O)OC)O)O)CC=C(C)C)C
InChI
InChI=1S/C25H28O8/c1-13(2)7-9-16-17(10-8-14(3)4)22(29)24(23(31-5)21(16)28)33-19-12-15(26)11-18(27)20(19)25(30)32-6/h7-8,11-12,26-27H,9-10H2,1-6H3
InChIKey
AATISISCRVORPT-UHFFFAOYSA-N
Compound name
methyl 2,4-dihydroxy-6-[2-methoxy-4,5-bis(3-methylbut-2-enyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

456.1784 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.18568 207.5
[M+Na]+ 479.16762 217.3
[M+NH4]+ 474.21222 209.0
[M+K]+ 495.14156 214.0
[M-H]- 455.17112 206.5
[M+Na-2H]- 477.15307 207.5
[M]+ 456.17785 208.1
[M]- 456.17895 208.1
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.