CID 11461991

Omega-acetylcarviolin

Structural Information

Molecular Formula
C18H14O7
SMILES
CC(=O)OCC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O
InChI
InChI=1S/C18H14O7/c1-8(19)25-7-9-3-11-16(14(4-9)24-2)18(23)15-12(17(11)22)5-10(20)6-13(15)21/h3-6,20-21H,7H2,1-2H3
InChIKey
PHKNAWKQBIDKQU-UHFFFAOYSA-N
Compound name
(5,7-dihydroxy-4-methoxy-9,10-dioxoanthracen-2-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

342.07394 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.08122 171.8
[M+Na]+ 365.06316 181.8
[M-H]- 341.06666 175.6
[M+NH4]+ 360.10776 186.5
[M+K]+ 381.03710 179.0
[M+H-H2O]+ 325.07120 165.1
[M+HCOO]- 387.07214 188.9
[M+CH3COO]- 401.08779 211.2
[M+Na-2H]- 363.04861 174.5
[M]+ 342.07339 177.4
[M]- 342.07449 177.4
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