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
2
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]+ 306.20638 178.2
[M+Na]+ 328.18832 182.4
[M-H]- 304.19182 178.5
[M+NH4]+ 323.23292 190.5
[M+K]+ 344.16226 176.9
[M+H-H2O]+ 288.19636 165.1
[M+HCOO]- 350.19730 184.8
[M+CH3COO]- 364.21295 206.0
[M+Na-2H]- 326.17377 173.9
[M]+ 305.19855 166.8
[M]- 305.19965 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.