CID 121788

30707-78-9

Structural Information

Molecular Formula
C33H46N4O3
SMILES
CCC(C(=O)NC1=CC=C(C=C1)N2C(=O)CC(=N2)N3CCCC3)OC4=C(C=C(C=C4)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C33H46N4O3/c1-8-27(40-28-18-13-23(32(4,5)9-2)21-26(28)33(6,7)10-3)31(39)34-24-14-16-25(17-15-24)37-30(38)22-29(35-37)36-19-11-12-20-36/h13-18,21,27H,8-12,19-20,22H2,1-7H3,(H,34,39)
InChIKey
DHWXAXQBUFPPPW-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl)phenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.357 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.36428 235.5
[M+Na]+ 569.34622 243.4
[M+NH4]+ 564.39082 238.6
[M+K]+ 585.32016 242.5
[M-H]- 545.34972 238.9
[M+Na-2H]- 567.33167 240.1
[M]+ 546.35645 237.3
[M]- 546.35755 237.3
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.