CID 3053841

70485-39-1

Structural Information

Molecular Formula
C27H34N4O4
SMILES
CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)N4CCN(CC4)CC(C)O
InChI
InChI=1S/C27H34N4O4/c1-3-4-15-24-25(33)30(22-11-7-5-8-12-22)31(23-13-9-6-10-14-23)26(24)35-27(34)29-18-16-28(17-19-29)20-21(2)32/h5-14,21,32H,3-4,15-20H2,1-2H3
InChIKey
QFOHHPUMHKENLP-UHFFFAOYSA-N
Compound name
(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 4-(2-hydroxypropyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.258 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.26528 218.3
[M+Na]+ 501.24722 221.5
[M-H]- 477.25072 223.7
[M+NH4]+ 496.29182 220.5
[M+K]+ 517.22116 215.4
[M+H-H2O]+ 461.25526 205.1
[M+HCOO]- 523.25620 229.1
[M+CH3COO]- 537.27185 234.9
[M+Na-2H]- 499.23267 212.5
[M]+ 478.25745 217.7
[M]- 478.25855 217.7
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.