CID 173744

Einecs 262-275-5

Structural Information

Molecular Formula
C39H55ClN6O5
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)N4CCOCC4)C(C)(C)CC
InChI
InChI=1S/C39H55ClN6O5/c1-10-38(6,7)26-14-17-31(28(23-26)39(8,9)11-2)51-20-12-13-32(47)42-27-15-16-29(40)30(24-27)43-35(49)33(34(48)37(3,4)5)46-25-41-36(44-46)45-18-21-50-22-19-45/h14-17,23-25,33H,10-13,18-22H2,1-9H3,(H,42,47)(H,43,49)
InChIKey
JOLWJJOUIJWCAH-UHFFFAOYSA-N
Compound name
N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-(3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

722.3923 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.39958 272.2
[M+Na]+ 745.38152 269.6
[M-H]- 721.38502 279.1
[M+NH4]+ 740.42612 264.4
[M+K]+ 761.35546 267.1
[M+H-H2O]+ 705.38956 260.2
[M+HCOO]- 767.39050 271.3
[M+CH3COO]- 781.40615 287.8
[M+Na-2H]- 743.36697 267.6
[M]+ 722.39175 277.3
[M]- 722.39285 277.3
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.