CID 14047690

84184-25-8

Structural Information

Molecular Formula
C43H61ClN4O6
SMILES
CCCCCCOC(=O)C1=NC=CN1C(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/C43H61ClN4O6/c1-11-14-15-16-25-54-40(52)38-45-23-24-48(38)36(37(50)41(4,5)6)39(51)47-33-28-30(20-21-32(33)44)46-35(49)18-17-26-53-34-22-19-29(42(7,8)12-2)27-31(34)43(9,10)13-3/h19-24,27-28,36H,11-18,25-26H2,1-10H3,(H,46,49)(H,47,51)
InChIKey
YXMNDOWIJULDOX-UHFFFAOYSA-N
Compound name
hexyl 1-[1-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]imidazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.428 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.43528 286.5
[M+Na]+ 787.41722 283.7
[M-H]- 763.42072 292.2
[M+NH4]+ 782.46182 258.2
[M+K]+ 803.39116 280.8
[M+H-H2O]+ 747.42526 276.3
[M+HCOO]- 809.42620 256.3
[M+CH3COO]- 823.44185 296.9
[M+Na-2H]- 785.40267 279.3
[M]+ 764.42745 298.3
[M]- 764.42855 298.3
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.