CID 18335836

Schembl13588275

Structural Information

Molecular Formula
C41H62ClN3O5
SMILES
CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(=NC2=C(C=C(C=C2)N(CC)CCO)C)C(=O)C(C)(C)C
InChI
InChI=1S/C41H62ClN3O5/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-28-50-40(49)32-22-24-34(42)36(30-32)44-39(48)37(38(47)41(4,5)6)43-35-25-23-33(29-31(35)3)45(8-2)26-27-46/h22-25,29-30,46H,7-21,26-28H2,1-6H3,(H,44,48)
InChIKey
KNDYMVORZFOHDG-UHFFFAOYSA-N
Compound name
hexadecyl 4-chloro-3-[[2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

711.4378 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.44508 286.0
[M+Na]+ 734.42702 273.5
[M-H]- 710.43052 261.8
[M+NH4]+ 729.47162 269.2
[M+K]+ 750.40096 277.6
[M+H-H2O]+ 694.43506 274.9
[M+HCOO]- 756.43600 265.5
[M+CH3COO]- 770.45165 294.6
[M+Na-2H]- 732.41247 275.2
[M]+ 711.43725 256.9
[M]- 711.43835 256.9
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.