CID 121788

Butanamide, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-n-[4-[4,5-dihydro-5-oxo-3-(1-pyrrolidinyl)-1h-pyrazol-1-yl]phenyl]-

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
2
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 237.8
[M+Na]+ 569.34622 238.5
[M-H]- 545.34972 246.2
[M+NH4]+ 564.39082 241.4
[M+K]+ 585.32016 233.9
[M+H-H2O]+ 529.35426 227.2
[M+HCOO]- 591.35520 248.3
[M+CH3COO]- 605.37085 255.0
[M+Na-2H]- 567.33167 230.7
[M]+ 546.35645 238.8
[M]- 546.35755 238.8
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.