CID 214935

3-(4-methyl-1-piperazinyl)propyl 2,2,4,4-tetramethylvalerate dimethiodide

Structural Information

Molecular Formula
C19H40N2O2
SMILES
CC(C)(C)CC(C)(C)C(=O)OCCC[N+]1(CC[N+](CC1)(C)C)C
InChI
InChI=1S/C19H40N2O2/c1-18(2,3)16-19(4,5)17(22)23-15-9-10-21(8)13-11-20(6,7)12-14-21/h9-16H2,1-8H3/q+2
InChIKey
ABXOEWBPKPJQHI-UHFFFAOYSA-N
Compound name
3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl 2,2,4,4-tetramethylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.309 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.31628 176.8
[M+Na]+ 351.29822 180.6
[M-H]- 327.30172 177.1
[M+NH4]+ 346.34282 192.5
[M+K]+ 367.27216 168.5
[M+H-H2O]+ 311.30626 177.2
[M+HCOO]- 373.30720 187.0
[M+CH3COO]- 387.32285 198.5
[M+Na-2H]- 349.28367 185.7
[M]+ 328.30845 175.2
[M]- 328.30955 175.2
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.