CID 376300

Nsc657015

Structural Information

Molecular Formula
C21H27NO4
SMILES
CC(C)(C)C1CCC(=O)C(C1)C2CC(=O)N(C2=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C21H27NO4/c1-21(2,3)13-5-10-18(23)16(11-13)17-12-19(24)22(20(17)25)14-6-8-15(26-4)9-7-14/h6-9,13,16-17H,5,10-12H2,1-4H3
InChIKey
ZJAKQAZFSNFVHD-UHFFFAOYSA-N
Compound name
3-(5-tert-butyl-2-oxocyclohexyl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.194 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.20128 185.6
[M+Na]+ 380.18322 191.6
[M-H]- 356.18672 193.8
[M+NH4]+ 375.22782 199.1
[M+K]+ 396.15716 187.9
[M+H-H2O]+ 340.19126 177.9
[M+HCOO]- 402.19220 200.9
[M+CH3COO]- 416.20785 216.1
[M+Na-2H]- 378.16867 182.2
[M]+ 357.19345 184.2
[M]- 357.19455 184.2
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.