CID 586148

3-dodecanoylamino-benzoic acid

Structural Information

Molecular Formula
C19H29NO3
SMILES
CCCCCCCCCCCC(=O)NC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-8-9-10-14-18(21)20-17-13-11-12-16(15-17)19(22)23/h11-13,15H,2-10,14H2,1H3,(H,20,21)(H,22,23)
InChIKey
VIUQAJGCGOXPGF-UHFFFAOYSA-N
Compound name
3-(dodecanoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

319.21475 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.222026 181.7
[M+Na]+ 342.203968 184.4
[M-H]- 318.207474 182.4
[M+NH4]+ 337.248573 194.9
[M+K]+ 358.177908 180.5
[M+H-H2O]+ 302.212010 173.9
[M+HCOO]- 364.212951 201.5
[M+CH3COO]- 378.228601 210.3
[M+Na-2H]- 340.189416 181.2
[M]+ 319.21420142 184.5
[M]- 319.21529858 184.5
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

patents stripe