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]+ 321.21728 180.7
[M+Na]+ 343.19922 184.9
[M-H]- 319.20272 183.8
[M+NH4]+ 338.24382 194.8
[M+K]+ 359.17316 183.0
[M+H-H2O]+ 303.20726 173.0
[M+HCOO]- 365.20820 202.2
[M+CH3COO]- 379.22385 217.7
[M+Na-2H]- 341.18467 178.8
[M]+ 320.20945 184.3
[M]- 320.21055 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.