CID 3022350

Einecs 298-219-1

Structural Information

Molecular Formula
C36H47N5O4
SMILES
CCCCC(C(=O)NC1=CC(=C(C=C1N)NC(=O)NC2=CC=C(C=C2)C#N)O)OC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C36H47N5O4/c1-8-11-12-32(45-31-18-15-24(35(4,5)9-2)19-26(31)36(6,7)10-3)33(43)40-28-21-30(42)29(20-27(28)38)41-34(44)39-25-16-13-23(22-37)14-17-25/h13-21,32,42H,8-12,38H2,1-7H3,(H,40,43)(H2,39,41,44)
InChIKey
WCIDAKUHZNYJGA-UHFFFAOYSA-N
Compound name
N-[2-amino-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.3628 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.37008 265.6
[M+Na]+ 636.35202 266.6
[M-H]- 612.35552 269.6
[M+NH4]+ 631.39662 264.7
[M+K]+ 652.32596 262.7
[M+H-H2O]+ 596.36006 248.5
[M+HCOO]- 658.36100 276.5
[M+CH3COO]- 672.37665 279.6
[M+Na-2H]- 634.33747 259.2
[M]+ 613.36225 260.8
[M]- 613.36335 260.8
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.