CID 3024302

94313-65-2

Structural Information

Molecular Formula
C36H44N4O5
SMILES
CCCCC(C(=O)NC1=CC(=O)C(=CC1=O)NC(=O)NC2=CC=C(C=C2)C#N)OC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C36H44N4O5/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)39-27-20-30(42)28(21-29(27)41)40-34(44)38-25-16-13-23(22-37)14-17-25/h13-21,32H,8-12H2,1-7H3,(H,39,43)(H2,38,40,44)
InChIKey
LQSMXDMVIXNJEY-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.3312 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.33848 261.7
[M+Na]+ 635.32042 263.6
[M-H]- 611.32392 267.2
[M+NH4]+ 630.36502 261.7
[M+K]+ 651.29436 259.3
[M+H-H2O]+ 595.32846 244.5
[M+HCOO]- 657.32940 272.9
[M+CH3COO]- 671.34505 278.2
[M+Na-2H]- 633.30587 255.7
[M]+ 612.33065 258.9
[M]- 612.33175 258.9
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.