CID 3066770

111106-16-2

Structural Information

Molecular Formula
C23H36N2O5
SMILES
CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)C)C
InChI
InChI=1S/C23H36N2O5/c1-5-6-7-13-25(14-8-15-30-4)23(29)20(11-12-21(26)27)24-22(28)19-10-9-17(2)18(3)16-19/h9-10,16,20H,5-8,11-15H2,1-4H3,(H,24,28)(H,26,27)
InChIKey
CGRMWLDGQYLHRN-UHFFFAOYSA-N
Compound name
4-[(3,4-dimethylbenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.26242 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.26970 207.5
[M+Na]+ 443.25164 208.1
[M-H]- 419.25514 209.3
[M+NH4]+ 438.29624 216.7
[M+K]+ 459.22558 207.1
[M+H-H2O]+ 403.25968 198.6
[M+HCOO]- 465.26062 226.0
[M+CH3COO]- 479.27627 236.4
[M+Na-2H]- 441.23709 201.8
[M]+ 420.26187 213.4
[M]- 420.26297 213.4
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.