CID 101008927

Caswell no. 613

Structural Information

Molecular Formula
C17H25NO2
SMILES
CCCCC(CC)CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)C=C3
InChI
InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3/t11?,12-,13+,14-,15+
InChIKey
WLLGXSLBOPFWQV-LFAHVKQVSA-N
Compound name
(1R,2S,6R,7S)-4-(2-ethylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

9
References

15135
Patents

275.18854 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.19582 168.2
[M+Na]+ 298.17776 175.5
[M+NH4]+ 293.22236 176.0
[M+K]+ 314.15170 174.9
[M-H]- 274.18126 167.2
[M+Na-2H]- 296.16321 165.7
[M]+ 275.18799 168.6
[M]- 275.18909 168.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.