CID 5935654

Nsc665738

Structural Information

Molecular Formula
C18H29NO3
SMILES
C/C=C/C(C1CCCCC1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C18H29NO3/c1-2-10-18(21,15-6-4-3-5-7-15)17(20)22-16-13-19-11-8-14(16)9-12-19/h2,10,14-16,21H,3-9,11-13H2,1H3/b10-2+
InChIKey
AAGWGNWTWBWIPB-WTDSWWLTSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl (E)-2-cyclohexyl-2-hydroxypent-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.21475 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.22203 174.5
[M+Na]+ 330.20397 172.8
[M-H]- 306.20747 169.1
[M+NH4]+ 325.24857 190.7
[M+K]+ 346.17791 169.6
[M+H-H2O]+ 290.21201 167.8
[M+HCOO]- 352.21295 176.0
[M+CH3COO]- 366.22860 206.0
[M+Na-2H]- 328.18942 180.2
[M]+ 307.21420 170.3
[M]- 307.21530 170.3
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

No patent data available for this compound.