CID 214557

33451-96-6

Structural Information

Molecular Formula
C18H38N2O2
SMILES
CC(C)(C)CC(C)(C)C(=O)OCC[N+]1(CC[N+](CC1)(C)C)C
InChI
InChI=1S/C18H38N2O2/c1-17(2,3)15-18(4,5)16(21)22-14-13-20(8)11-9-19(6,7)10-12-20/h9-15H2,1-8H3/q+2
InChIKey
IBZDCYAFSJGNRZ-UHFFFAOYSA-N
Compound name
2-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)ethyl 2,2,4,4-tetramethylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.29333 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.30061 172.3
[M+Na]+ 337.28255 176.5
[M-H]- 313.28605 172.8
[M+NH4]+ 332.32715 188.5
[M+K]+ 353.25649 164.7
[M+H-H2O]+ 297.29059 172.9
[M+HCOO]- 359.29153 182.8
[M+CH3COO]- 373.30718 195.6
[M+Na-2H]- 335.26800 181.7
[M]+ 314.29278 170.3
[M]- 314.29388 170.3
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.