CID 16205736

92956-71-3

Structural Information

Molecular Formula
C18H29NO3
SMILES
CCCC#CC(C1CCCC1)(C(=O)OC2CCN(CC2)C)O
InChI
InChI=1S/C18H29NO3/c1-3-4-7-12-18(21,15-8-5-6-9-15)17(20)22-16-10-13-19(2)14-11-16/h15-16,21H,3-6,8-11,13-14H2,1-2H3
InChIKey
CHCMIZHVANMTNZ-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-cyclopentyl-2-hydroxyhept-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.21475 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.222026 177.5
[M+Na]+ 330.203968 181.7
[M-H]- 306.207474 177.7
[M+NH4]+ 325.248573 189.8
[M+K]+ 346.177908 176.2
[M+H-H2O]+ 290.212010 164.1
[M+HCOO]- 352.212951 184.8
[M+CH3COO]- 366.228601 206.0
[M+Na-2H]- 328.189416 174.4
[M]+ 307.21420142 167.3
[M]- 307.21529858 167.3
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.