CID 112571

Einecs 263-895-9

Structural Information

Molecular Formula
C38H57ClN2O4
SMILES
CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)NC2=CC(=C(C=C2)Cl)NC(=O)CC(=O)C(C)(C)C
InChI
InChI=1S/C38H57ClN2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-29-22-20-23-31(26-29)45-34(7-2)37(44)40-30-24-25-32(39)33(27-30)41-36(43)28-35(42)38(3,4)5/h20,22-27,34H,6-19,21,28H2,1-5H3,(H,40,44)(H,41,43)
InChIKey
YMUPHCBQBARKGF-UHFFFAOYSA-N
Compound name
N-[2-chloro-5-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.4007 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.40798 268.8
[M+Na]+ 663.38992 266.4
[M-H]- 639.39342 272.0
[M+NH4]+ 658.43452 269.9
[M+K]+ 679.36386 259.8
[M+H-H2O]+ 623.39796 258.3
[M+HCOO]- 685.39890 278.4
[M+CH3COO]- 699.41455 276.4
[M+Na-2H]- 661.37537 259.7
[M]+ 640.40015 278.9
[M]- 640.40125 278.9
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.