CID 57751

100311-23-7

Structural Information

Molecular Formula
C21H34N2O3
SMILES
CCCCNC1=CC(=C(C=C1)C(=O)OCCCN2CCCCC2)OCC
InChI
InChI=1S/C21H34N2O3/c1-3-5-12-22-18-10-11-19(20(17-18)25-4-2)21(24)26-16-9-15-23-13-7-6-8-14-23/h10-11,17,22H,3-9,12-16H2,1-2H3
InChIKey
UNJFVAFKDGQFQH-UHFFFAOYSA-N
Compound name
3-piperidin-1-ylpropyl 4-(butylamino)-2-ethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.25696 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.26424 191.9
[M+Na]+ 385.24618 193.1
[M-H]- 361.24968 194.9
[M+NH4]+ 380.29078 202.3
[M+K]+ 401.22012 189.6
[M+H-H2O]+ 345.25422 181.8
[M+HCOO]- 407.25516 209.1
[M+CH3COO]- 421.27081 219.3
[M+Na-2H]- 383.23163 191.2
[M]+ 362.25641 192.6
[M]- 362.25751 192.6
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.