CID 208497

T 2438

Structural Information

Molecular Formula
C23H40N2O3
SMILES
CCC[N+]1(CC[N+](CC1)(C)CCOC(=O)COC2=C(C=CC(=C2)C)C(C)C)C
InChI
InChI=1S/C23H40N2O3/c1-7-10-24(5)11-13-25(6,14-12-24)15-16-27-23(26)18-28-22-17-20(4)8-9-21(22)19(2)3/h8-9,17,19H,7,10-16,18H2,1-6H3/q+2
InChIKey
UAVQZKBGHXROOP-UHFFFAOYSA-N
Compound name
2-(1,4-dimethyl-4-propylpiperazine-1,4-diium-1-yl)ethyl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.3039 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.31118 197.0
[M+Na]+ 415.29312 200.3
[M-H]- 391.29662 200.0
[M+NH4]+ 410.33772 209.4
[M+K]+ 431.26706 186.5
[M+H-H2O]+ 375.30116 193.7
[M+HCOO]- 437.30210 209.0
[M+CH3COO]- 451.31775 210.5
[M+Na-2H]- 413.27857 200.4
[M]+ 392.30335 196.5
[M]- 392.30445 196.5
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.