CID 54177

78329-87-0

Structural Information

Molecular Formula
C21H34N2O3
SMILES
CCCCNCC(=O)N(CCCC)C1=CC=C(C=C1)C(=O)OCCCC
InChI
InChI=1S/C21H34N2O3/c1-4-7-14-22-17-20(24)23(15-8-5-2)19-12-10-18(11-13-19)21(25)26-16-9-6-3/h10-13,22H,4-9,14-17H2,1-3H3
InChIKey
HCSURLIRAIBZRW-UHFFFAOYSA-N
Compound name
butyl 4-[butyl-[2-(butylamino)acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.25696 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.26424 195.0
[M+Na]+ 385.24618 196.5
[M-H]- 361.24968 198.1
[M+NH4]+ 380.29078 207.4
[M+K]+ 401.22012 194.5
[M+H-H2O]+ 345.25422 185.9
[M+HCOO]- 407.25516 217.1
[M+CH3COO]- 421.27081 226.5
[M+Na-2H]- 383.23163 193.4
[M]+ 362.25641 200.8
[M]- 362.25751 200.8
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.