CID 3067680

Violaceol ii tetraacetate

Structural Information

Molecular Formula

C₂₂H₂₂O₉

SMILES

CC1=CC(=C(C(=C1)OC(=O)C)OC(=O)C)OC2=C(C=C(C=C2OC(=O)C)C)OC(=O)C

InChI

InChI=1S/C22H22O9/c1-11-8-18(28-14(4)24)22(19(9-11)29-15(5)25)31-20-10-12(2)7-17(27-13(3)23)21(20)30-16(6)26/h7-10H,1-6H3

InChIKey

CNCIAMVWHDVGQA-UHFFFAOYSA-N

Compound name

[2-acetyloxy-3-(2,6-diacetyloxy-4-methylphenoxy)-5-methylphenyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 430.12637 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	431.133646	192.3
[M+Na]+	453.115588	199.6
[M-H]-	429.119094	199.8
[M+NH4]+	448.160193	202.2
[M+K]+	469.089528	200.7
[M+H-H2O]+	413.123630	183.8
[M+HCOO]-	475.124571	212.4
[M+CH3COO]-	489.140221	230.3
[M+Na-2H]-	451.101036	188.7
[M]+	430.12582142	204.0
[M]-	430.12691858	204.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.