CID 3054193

1-heptyl-1-(2-hydroxyethyl)piperidinium bromide o-(pentyloxy)carbanilate

Structural Information

Molecular Formula
C26H45N2O3
SMILES
CCCCCCC[N+]1(CCCCC1)CCOC(=O)NC2=CC=CC=C2OCCCCC
InChI
InChI=1S/C26H44N2O3/c1-3-5-7-8-12-18-28(19-13-9-14-20-28)21-23-31-26(29)27-24-16-10-11-17-25(24)30-22-15-6-4-2/h10-11,16-17H,3-9,12-15,18-23H2,1-2H3/p+1
InChIKey
DCNGRBFARAXASA-UHFFFAOYSA-O
Compound name
2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.34302 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.35030 214.0
[M+Na]+ 456.33224 212.7
[M-H]- 432.33574 216.1
[M+NH4]+ 451.37684 223.2
[M+K]+ 472.30618 202.7
[M+H-H2O]+ 416.34028 206.2
[M+HCOO]- 478.34122 228.9
[M+CH3COO]- 492.35687 224.7
[M+Na-2H]- 454.31769 214.8
[M]+ 433.34247 214.4
[M]- 433.34357 214.4
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

No patent data available for this compound.