CID 5013473

116655-21-1

Structural Information

Molecular Formula
C26H40N2O2
SMILES
CCCCCCCCCCCCCCCC(=O)C1C(=NN(C1=O)C2=CC=CC=C2)C
InChI
InChI=1S/C26H40N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(29)25-22(2)27-28(26(25)30)23-19-16-15-17-20-23/h15-17,19-20,25H,3-14,18,21H2,1-2H3
InChIKey
BPBARANNQPPDJM-UHFFFAOYSA-N
Compound name
4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.309 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.31628 209.4
[M+Na]+ 435.29822 212.4
[M-H]- 411.30172 211.3
[M+NH4]+ 430.34282 219.0
[M+K]+ 451.27216 206.1
[M+H-H2O]+ 395.30626 198.8
[M+HCOO]- 457.30720 226.0
[M+CH3COO]- 471.32285 229.7
[M+Na-2H]- 433.28367 204.1
[M]+ 412.30845 214.9
[M]- 412.30955 214.9
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.