CID 214141

Picrotin monoacetate

Structural Information

Molecular Formula

C₁₇H₂₀O₈

SMILES

CC(=O)OC(C)(C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C

InChI

InChI=1S/C17H20O8/c1-6(18)24-14(2,3)8-9-12(19)22-10(8)11-15(4)16(9,21)5-7-17(15,25-7)13(20)23-11/h7-11,21H,5H2,1-4H3

InChIKey

BTXQYZVMAHRZAF-UHFFFAOYSA-N

Compound name

2-(1-hydroxy-13-methyl-6,11-dioxo-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecan-14-yl)propan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 352.1158 Da
Monoisotopic Mass: -0.2
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]+	353.123076	169.3
[M+Na]+	375.105018	179.8
[M-H]-	351.108524	175.6
[M+NH4]+	370.149623	187.8
[M+K]+	391.078958	179.8
[M+H-H2O]+	335.113060	171.9
[M+HCOO]-	397.114001	175.1
[M+CH3COO]-	411.129651	214.9
[M+Na-2H]-	373.090466	176.2
[M]+	352.11525142	181.5
[M]-	352.11634858	181.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.