CID 81781

Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester

Structural Information

Molecular Formula
C27H45NO3
SMILES
CCCCCCCCCCCCCCCCCCNC(=O)C1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C27H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28-26(29)24-19-21-25(22-20-24)27(30)31-2/h19-22H,3-18,23H2,1-2H3,(H,28,29)
InChIKey
FGGAQLDNXCMZJL-UHFFFAOYSA-N
Compound name
methyl 4-(octadecylcarbamoyl)benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

347
Patents

431.33994 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.347216 217.6
[M+Na]+ 454.329158 217.2
[M-H]- 430.332664 218.0
[M+NH4]+ 449.373763 226.9
[M+K]+ 470.303098 212.3
[M+H-H2O]+ 414.337200 207.9
[M+HCOO]- 476.338141 236.1
[M+CH3COO]- 490.353791 235.7
[M+Na-2H]- 452.314606 213.3
[M]+ 431.33939142 225.0
[M]- 431.34048858 225.0
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