CID 112543

Dtxsid80886526

Structural Information

Molecular Formula
C36H45ClN2O5
SMILES
CCC(C(=O)NC1=CC=CC(=C1)C(=O)C(C(=O)NC2=CC=CC=C2OC)Cl)OC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C36H45ClN2O5/c1-9-28(44-29-20-19-24(35(4,5)10-2)22-26(29)36(6,7)11-3)33(41)38-25-16-14-15-23(21-25)32(40)31(37)34(42)39-27-17-12-13-18-30(27)43-8/h12-22,28,31H,9-11H2,1-8H3,(H,38,41)(H,39,42)
InChIKey
NXZGGKXYFRHYPI-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[2-chloro-3-(2-methoxyanilino)-3-oxopropanoyl]phenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.3017 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.30898 251.4
[M+Na]+ 643.29092 251.3
[M-H]- 619.29442 259.4
[M+NH4]+ 638.33552 252.8
[M+K]+ 659.26486 248.1
[M+H-H2O]+ 603.29896 241.4
[M+HCOO]- 665.29990 260.6
[M+CH3COO]- 679.31555 272.2
[M+Na-2H]- 641.27637 246.3
[M]+ 620.30115 259.1
[M]- 620.30225 259.1
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

No patent data available for this compound.