CID 112578

63133-98-2

Structural Information

Molecular Formula
C31H47ClN2O2
SMILES
CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)NC2=CC(=C(C=C2)Cl)N
InChI
InChI=1S/C31H47ClN2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-25-19-17-20-27(23-25)36-30(4-2)31(35)34-26-21-22-28(32)29(33)24-26/h17,19-24,30H,3-16,18,33H2,1-2H3,(H,34,35)
InChIKey
YUNXQSWTSYZRNF-UHFFFAOYSA-N
Compound name
N-(3-amino-4-chlorophenyl)-2-(3-pentadecylphenoxy)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.3326 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.33988 237.2
[M+Na]+ 537.32182 237.7
[M-H]- 513.32532 240.5
[M+NH4]+ 532.36642 243.5
[M+K]+ 553.29576 229.6
[M+H-H2O]+ 497.32986 226.9
[M+HCOO]- 559.33080 251.2
[M+CH3COO]- 573.34645 252.8
[M+Na-2H]- 535.30727 230.9
[M]+ 514.33205 244.1
[M]- 514.33315 244.1
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