CID 18658

Benzoic acid, 3,5-dimethyl-4-(2-(propylamino)propionamido)-, propyl ester, perchlorate

Structural Information

Molecular Formula
C18H28N2O3
SMILES
CCCNC(C)C(=O)NC1=C(C=C(C=C1C)C(=O)OCCC)C
InChI
InChI=1S/C18H28N2O3/c1-6-8-19-14(5)17(21)20-16-12(3)10-15(11-13(16)4)18(22)23-9-7-2/h10-11,14,19H,6-9H2,1-5H3,(H,20,21)
InChIKey
RQUMDGKXPIHKBQ-UHFFFAOYSA-N
Compound name
propyl 3,5-dimethyl-4-[2-(propylamino)propanoylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.21 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.217276 180.7
[M+Na]+ 343.199218 184.9
[M-H]- 319.202724 183.8
[M+NH4]+ 338.243823 194.8
[M+K]+ 359.173158 183.0
[M+H-H2O]+ 303.207260 173.0
[M+HCOO]- 365.208201 202.2
[M+CH3COO]- 379.223851 217.7
[M+Na-2H]- 341.184666 178.8
[M]+ 320.20945142 184.3
[M]- 320.21054858 184.3
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.