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
8
Annotation Hits

10
References

13875
Patents

275.18854 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.195816 172.7
[M+Na]+ 298.177758 179.8
[M-H]- 274.181264 175.1
[M+NH4]+ 293.222363 195.8
[M+K]+ 314.151698 176.0
[M+H-H2O]+ 258.185800 168.3
[M+HCOO]- 320.186741 190.1
[M+CH3COO]- 334.202391 203.9
[M+Na-2H]- 296.163206 168.9
[M]+ 275.18799142 175.6
[M]- 275.18908858 175.6
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

patents stripe