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
2
Annotation Hits

0
References

316
Patents

431.33994 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.34722 217.6
[M+Na]+ 454.32916 217.2
[M-H]- 430.33266 218.0
[M+NH4]+ 449.37376 226.9
[M+K]+ 470.30310 212.3
[M+H-H2O]+ 414.33720 207.9
[M+HCOO]- 476.33814 236.1
[M+CH3COO]- 490.35379 235.7
[M+Na-2H]- 452.31461 213.3
[M]+ 431.33939 225.0
[M]- 431.34049 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