CID 118085

33508-79-1

Structural Information

Molecular Formula
C27H39N3O3
SMILES
CCCCCCCCCCCCCC=CCC1CC(=O)N(C1=O)C2=CC3=C(C=C2)C(=O)NN3
InChI
InChI=1S/C27H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19-25(31)30(27(21)33)22-17-18-23-24(20-22)28-29-26(23)32/h14-15,17-18,20-21H,2-13,16,19H2,1H3,(H2,28,29,32)
InChIKey
FKJVYUCQCYYZHK-UHFFFAOYSA-N
Compound name
3-hexadec-2-enyl-1-(3-oxo-1,2-dihydroindazol-6-yl)pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.29913 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.306406 217.3
[M+Na]+ 476.288348 222.4
[M-H]- 452.291854 217.4
[M+NH4]+ 471.332953 225.6
[M+K]+ 492.262288 213.1
[M+H-H2O]+ 436.296390 207.6
[M+HCOO]- 498.297331 231.3
[M+CH3COO]- 512.312981 230.1
[M+Na-2H]- 474.273796 210.7
[M]+ 453.29858142 220.8
[M]- 453.29967858 220.8
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.