CID 5887679

Nsc665744

Structural Information

Molecular Formula
C18H29NO3
SMILES
CC/C=C/C(C1CCCC1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C18H29NO3/c1-2-3-10-18(21,15-6-4-5-7-15)17(20)22-16-13-19-11-8-14(16)9-12-19/h3,10,14-16,21H,2,4-9,11-13H2,1H3/b10-3+
InChIKey
HCWJBVIFDNMRAA-XCVCLJGOSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl (E)-2-cyclopentyl-2-hydroxyhex-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.21475 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.22203 176.2
[M+Na]+ 330.20397 175.5
[M-H]- 306.20747 171.3
[M+NH4]+ 325.24857 194.5
[M+K]+ 346.17791 172.1
[M+H-H2O]+ 290.21201 170.7
[M+HCOO]- 352.21295 180.0
[M+CH3COO]- 366.22860 205.2
[M+Na-2H]- 328.18942 180.1
[M]+ 307.21420 174.2
[M]- 307.21530 174.2
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.