CID 4166254

Tetramethylene-2,2'-bis(1,3-cyclotetradecanedione)

Structural Information

Molecular Formula

C₃₂H₅₄O₄

SMILES

C1CCCCCC(=O)C(C(=O)CCCCC1)CCCCC2C(=O)CCCCCCCCCCCC2=O

InChI

InChI=1S/C32H54O4/c33-29-23-15-11-7-3-1-4-8-12-16-24-30(34)27(29)21-19-20-22-28-31(35)25-17-13-9-5-2-6-10-14-18-26-32(28)36/h27-28H,1-26H2

InChIKey

DVMLLSBJCUWUSL-UHFFFAOYSA-N

Compound name

2-[4-(2,14-dioxocyclotetradecyl)butyl]cyclotetradecane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 502.40222 Da
Monoisotopic Mass: 9.9
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]+	503.409496	219.2
[M+Na]+	525.391438	213.4
[M-H]-	501.394944	217.7
[M+NH4]+	520.436043	218.7
[M+K]+	541.365378	210.2
[M+H-H2O]+	485.399480	216.9
[M+HCOO]-	547.400421	222.9
[M+CH3COO]-	561.416071	228.6
[M+Na-2H]-	523.376886	206.6
[M]+	502.40167142	199.1
[M]-	502.40276858	199.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.