CID 53439449

68612-99-7

Structural Information

Molecular Formula
C37H47ClN2O6
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)NC2=CC=CC(=C2)C(=O)CC(=O)NC3=CC(=C(C=C3OC)Cl)OC)C(C)(C)CC
InChI
InChI=1S/C37H47ClN2O6/c1-9-36(3,4)25-16-17-31(27(20-25)37(5,6)10-2)46-18-12-15-34(42)39-26-14-11-13-24(19-26)30(41)23-35(43)40-29-22-32(44-7)28(38)21-33(29)45-8/h11,13-14,16-17,19-22H,9-10,12,15,18,23H2,1-8H3,(H,39,42)(H,40,43)
InChIKey
BTMSHXNCQMIAAQ-UHFFFAOYSA-N
Compound name
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropanoyl]phenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.31226 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.31954 261.6
[M+Na]+ 673.30148 262.9
[M-H]- 649.30498 269.8
[M+NH4]+ 668.34608 262.2
[M+K]+ 689.27542 259.4
[M+H-H2O]+ 633.30952 250.8
[M+HCOO]- 695.31046 272.2
[M+CH3COO]- 709.32611 278.1
[M+Na-2H]- 671.28693 256.8
[M]+ 650.31171 272.7
[M]- 650.31281 272.7
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.