CID 25911

Synepirin 500

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
2
Annotation Hits

0
References

149
Patents

345.26678 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.274056 189.9
[M+Na]+ 368.255998 193.6
[M-H]- 344.259504 186.8
[M+NH4]+ 363.300603 212.3
[M+K]+ 384.229938 188.8
[M+H-H2O]+ 328.264040 183.6
[M+HCOO]- 390.264981 195.8
[M+CH3COO]- 404.280631 222.4
[M+Na-2H]- 366.241446 190.8
[M]+ 345.26623142 194.1
[M]- 345.26732858 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