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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.40950 219.2
[M+Na]+ 525.39144 213.4
[M-H]- 501.39494 217.7
[M+NH4]+ 520.43604 218.7
[M+K]+ 541.36538 210.2
[M+H-H2O]+ 485.39948 216.9
[M+HCOO]- 547.40042 222.9
[M+CH3COO]- 561.41607 228.6
[M+Na-2H]- 523.37689 206.6
[M]+ 502.40167 199.1
[M]- 502.40277 199.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.