CID 25911

13358-11-7

Structural Information

Molecular Formula
C22H35NO2
SMILES
CCCCC(CC)CN1C(=O)C2C(C1=O)C3(CCC2(C=C3)C)C(C)C
InChI
InChI=1S/C22H35NO2/c1-6-8-9-16(7-2)14-23-19(24)17-18(20(23)25)22(15(3)4)12-10-21(17,5)11-13-22/h10,12,15-18H,6-9,11,13-14H2,1-5H3
InChIKey
MVKYQJHRHHQPDM-UHFFFAOYSA-N
Compound name
4-(2-ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

339
Patents

345.26678 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.27406 186.4
[M+Na]+ 368.25600 194.1
[M+NH4]+ 363.30060 197.5
[M+K]+ 384.22994 185.0
[M-H]- 344.25950 184.0
[M+Na-2H]- 366.24145 183.5
[M]+ 345.26623 186.9
[M]- 345.26733 186.9
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

patents stripe