CID 3022355

Einecs 298-224-9

Structural Information

Molecular Formula
C44H54N4O6
SMILES
CCCCC(C(=O)NC1=CC(=C(C=C1OCCOC2=CC=CC=C2)NC(=O)NC3=CC=C(C=C3)C#N)O)OC4=C(C=C(C=C4)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C44H54N4O6/c1-8-11-17-39(54-38-23-20-31(43(4,5)9-2)26-34(38)44(6,7)10-3)41(50)47-36-27-37(49)35(48-42(51)46-32-21-18-30(29-45)19-22-32)28-40(36)53-25-24-52-33-15-13-12-14-16-33/h12-16,18-23,26-28,39,49H,8-11,17,24-25H2,1-7H3,(H,47,50)(H2,46,48,51)
InChIKey
LBNAYSTUYDHVSD-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(2-phenoxyethoxy)phenyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.40436 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.41164 290.3
[M+Na]+ 757.39358 289.3
[M-H]- 733.39708 295.6
[M+NH4]+ 752.43818 284.3
[M+K]+ 773.36752 284.9
[M+H-H2O]+ 717.40162 270.8
[M+HCOO]- 779.40256 299.3
[M+CH3COO]- 793.41821 294.7
[M+Na-2H]- 755.37903 283.9
[M]+ 734.40381 288.9
[M]- 734.40491 288.9
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.