CID 15508756

Schembl8054346

Structural Information

Molecular Formula
C30H48ClNO4
SMILES
CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)CC(=O)C(C)(C)C
InChI
InChI=1S/C30H48ClNO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-29(35)24-19-20-25(31)26(22-24)32-28(34)23-27(33)30(2,3)4/h19-20,22H,5-18,21,23H2,1-4H3,(H,32,34)
InChIKey
JUGSNRDDZYSERP-UHFFFAOYSA-N
Compound name
hexadecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

521.3272 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.33448 237.0
[M+Na]+ 544.31642 237.6
[M-H]- 520.31992 237.9
[M+NH4]+ 539.36102 243.9
[M+K]+ 560.29036 231.4
[M+H-H2O]+ 504.32446 228.9
[M+HCOO]- 566.32540 248.1
[M+CH3COO]- 580.34105 250.7
[M+Na-2H]- 542.30187 230.4
[M]+ 521.32665 247.8
[M]- 521.32775 247.8
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.