CID 108422

Einecs 262-112-8

Structural Information

Molecular Formula
C35H47Cl2N5O4
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)NC2=CC(=C(C=C2)Cl)NC(=O)C(C(=O)C(C)(C)C)N3C=NC(=N3)Cl)C(C)(C)CC
InChI
InChI=1S/C35H47Cl2N5O4/c1-10-34(6,7)22-14-17-27(24(19-22)35(8,9)11-2)46-18-12-13-28(43)39-23-15-16-25(36)26(20-23)40-31(45)29(30(44)33(3,4)5)42-21-38-32(37)41-42/h14-17,19-21,29H,10-13,18H2,1-9H3,(H,39,43)(H,40,45)
InChIKey
ATJHJQBHCWMUBT-UHFFFAOYSA-N
Compound name
N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(3-chloro-1,2,4-triazol-1-yl)-4,4-dimethyl-3-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

671.30054 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.30782 261.1
[M+Na]+ 694.28976 262.8
[M-H]- 670.29326 266.6
[M+NH4]+ 689.33436 259.9
[M+K]+ 710.26370 257.8
[M+H-H2O]+ 654.29780 251.1
[M+HCOO]- 716.29874 261.9
[M+CH3COO]- 730.31439 277.0
[M+Na-2H]- 692.27521 256.6
[M]+ 671.29999 270.7
[M]- 671.30109 270.7
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.