CID 14048233

Einecs 279-127-0

Structural Information

Molecular Formula
C41H60ClN5O4S
SMILES
CCCCCCSC1=NN(C=N1)C(C(=O)C(C)(C)C)C(=O)NC2=C(C=CC(=C2)NC(=O)CCCOC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC)Cl
InChI
InChI=1S/C41H60ClN5O4S/c1-11-14-15-16-24-52-38-43-27-47(46-38)35(36(49)39(4,5)6)37(50)45-32-26-29(20-21-31(32)42)44-34(48)18-17-23-51-33-22-19-28(40(7,8)12-2)25-30(33)41(9,10)13-3/h19-22,25-27,35H,11-18,23-24H2,1-10H3,(H,44,48)(H,45,50)
InChIKey
QOHXXQHCSTXTLH-UHFFFAOYSA-N
Compound name
N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(3-hexylsulfanyl-1,2,4-triazol-1-yl)-4,4-dimethyl-3-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.40546 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.41274 284.7
[M+Na]+ 776.39468 282.8
[M-H]- 752.39818 289.1
[M+NH4]+ 771.43928 279.8
[M+K]+ 792.36862 277.3
[M+H-H2O]+ 736.40272 274.3
[M+HCOO]- 798.40366 283.7
[M+CH3COO]- 812.41931 293.1
[M+Na-2H]- 774.38013 278.0
[M]+ 753.40491 296.7
[M]- 753.40601 296.7
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.