CID 103449

Einecs 265-906-2

Structural Information

Molecular Formula
C36H46N4O4
SMILES
CCCCN(C1=CC(=C(C=C1)NC(=O)NC2=CC=C(C=C2)C#N)O)C(=O)COC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C36H46N4O4/c1-8-11-20-40(28-17-18-30(31(41)22-28)39-34(43)38-27-15-12-25(23-37)13-16-27)33(42)24-44-32-19-14-26(35(4,5)9-2)21-29(32)36(6,7)10-3/h12-19,21-22,41H,8-11,20,24H2,1-7H3,(H2,38,39,43)
InChIKey
CBIYEZHFUKPMGW-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-butyl-N-[4-[(4-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.3519 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.35918 260.7
[M+Na]+ 621.34112 262.5
[M-H]- 597.34462 266.1
[M+NH4]+ 616.38572 261.3
[M+K]+ 637.31506 258.1
[M+H-H2O]+ 581.34916 243.2
[M+HCOO]- 643.35010 272.7
[M+CH3COO]- 657.36575 275.7
[M+Na-2H]- 619.32657 255.7
[M]+ 598.35135 258.8
[M]- 598.35245 258.8
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.