CID 56509

3-nonynoic acid, 2-hydroxy-2-phenyl-, 1-methyl-4-piperidyl ester

Structural Information

Molecular Formula
C21H29NO3
SMILES
CCCCCC#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O
InChI
InChI=1S/C21H29NO3/c1-3-4-5-6-10-15-21(24,18-11-8-7-9-12-18)20(23)25-19-13-16-22(2)17-14-19/h7-9,11-12,19,24H,3-6,13-14,16-17H2,1-2H3
InChIKey
HVEHNJGVGBWQOO-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-hydroxy-2-phenylnon-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.21475 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.22203 186.8
[M+Na]+ 366.20397 191.5
[M-H]- 342.20747 186.9
[M+NH4]+ 361.24857 196.1
[M+K]+ 382.17791 185.2
[M+H-H2O]+ 326.21201 172.3
[M+HCOO]- 388.21295 195.0
[M+CH3COO]- 402.22860 213.4
[M+Na-2H]- 364.18942 185.8
[M]+ 343.21420 179.2
[M]- 343.21530 179.2
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.