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 189.9
[M+Na]+ 368.25600 193.6
[M-H]- 344.25950 186.8
[M+NH4]+ 363.30060 212.3
[M+K]+ 384.22994 188.8
[M+H-H2O]+ 328.26404 183.6
[M+HCOO]- 390.26498 195.8
[M+CH3COO]- 404.28063 222.4
[M+Na-2H]- 366.24145 190.8
[M]+ 345.26623 194.1
[M]- 345.26733 194.1
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