CID 3059920

Heptacaine n-oxide

Structural Information

Molecular Formula
C21H34N2O4
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)OCC[N+]2(CCCCC2)[O-]
InChI
InChI=1S/C21H34N2O4/c1-2-3-4-5-11-17-26-20-13-8-7-12-19(20)22-21(24)27-18-16-23(25)14-9-6-10-15-23/h7-8,12-13H,2-6,9-11,14-18H2,1H3,(H,22,24)
InChIKey
VZGGXUAFXJTVPP-UHFFFAOYSA-N
Compound name
2-(1-oxidopiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.25186 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.25914 194.4
[M+Na]+ 401.24108 194.5
[M-H]- 377.24458 195.9
[M+NH4]+ 396.28568 205.0
[M+K]+ 417.21502 186.2
[M+H-H2O]+ 361.24912 189.7
[M+HCOO]- 423.25006 210.6
[M+CH3COO]- 437.26571 208.9
[M+Na-2H]- 399.22653 197.2
[M]+ 378.25131 191.9
[M]- 378.25241 191.9
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.