CID 47708

Bk-53

Structural Information

Molecular Formula
C22H36N2O3
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCC2
InChI
InChI=1S/C22H36N2O3/c1-2-3-4-5-11-18-26-21-14-8-7-13-20(21)23-22(25)27-19-12-17-24-15-9-6-10-16-24/h7-8,13-14H,2-6,9-12,15-19H2,1H3,(H,23,25)
InChIKey
AQARPVMNFGPUSA-UHFFFAOYSA-N
Compound name
3-piperidin-1-ylpropyl N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.27258 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.27986 196.2
[M+Na]+ 399.26180 196.0
[M-H]- 375.26530 198.6
[M+NH4]+ 394.30640 205.8
[M+K]+ 415.23574 192.3
[M+H-H2O]+ 359.26984 185.6
[M+HCOO]- 421.27078 213.0
[M+CH3COO]- 435.28643 220.4
[M+Na-2H]- 397.24725 195.7
[M]+ 376.27203 196.7
[M]- 376.27313 196.7
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.