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 203.0
[M+Na]+ 479.16762 209.5
[M-H]- 455.17112 207.4
[M+NH4]+ 474.21222 210.9
[M+K]+ 495.14156 206.9
[M+H-H2O]+ 439.17566 195.2
[M+HCOO]- 501.17660 218.5
[M+CH3COO]- 515.19225 234.9
[M+Na-2H]- 477.15307 195.7
[M]+ 456.17785 210.0
[M]- 456.17895 210.0
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.