CID 380271

92956-70-2

Structural Information

Molecular Formula
C18H27NO3
SMILES
CC(=C)C#CC(C1CCCC1)(C(=O)OC2CCN(CC2)C)O
InChI
InChI=1S/C18H27NO3/c1-14(2)8-11-18(21,15-6-4-5-7-15)17(20)22-16-9-12-19(3)13-10-16/h15-16,21H,1,4-7,9-10,12-13H2,2-3H3
InChIKey
BMRYDVWUGRWEAY-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-cyclopentyl-2-hydroxy-5-methylhex-5-en-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.1991 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.206376 178.2
[M+Na]+ 328.188318 182.4
[M-H]- 304.191824 178.5
[M+NH4]+ 323.232923 190.5
[M+K]+ 344.162258 176.9
[M+H-H2O]+ 288.196360 165.1
[M+HCOO]- 350.197301 184.8
[M+CH3COO]- 364.212951 206.0
[M+Na-2H]- 326.173766 173.9
[M]+ 305.19855142 166.8
[M]- 305.19964858 166.8
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.