CID 27490

Pentapiperium methylsulfate

Structural Information

Molecular Formula
C19H30NO2
SMILES
CCC(C)C(C1=CC=CC=C1)C(=O)OC2CC[N+](CC2)(C)C
InChI
InChI=1S/C19H30NO2/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17/h6-10,15,17-18H,5,11-14H2,1-4H3/q+1
InChIKey
WSWDKMFWJOALEW-UHFFFAOYSA-N
Compound name
(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

522
Patents

304.22766 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.23494 176.3
[M+Na]+ 327.21688 178.7
[M-H]- 303.22038 180.2
[M+NH4]+ 322.26148 191.2
[M+K]+ 343.19082 170.8
[M+H-H2O]+ 287.22492 171.0
[M+HCOO]- 349.22586 190.4
[M+CH3COO]- 363.24151 199.4
[M+Na-2H]- 325.20233 177.7
[M]+ 304.22711 172.4
[M]- 304.22821 172.4
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

patents stripe