CID 56542

93101-36-1

Structural Information

Molecular Formula
C20H23NO3
SMILES
CC(=C)C#CC(C1=CC=CC=C1)(C(=O)OCC2=CCN(CC2)C)O
InChI
InChI=1S/C20H23NO3/c1-16(2)9-12-20(23,18-7-5-4-6-8-18)19(22)24-15-17-10-13-21(3)14-11-17/h4-8,10,23H,1,11,13-15H2,2-3H3
InChIKey
FODUEESCYFGXMP-UHFFFAOYSA-N
Compound name
(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl 2-hydroxy-5-methyl-2-phenylhex-5-en-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1678 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.17508 183.4
[M+Na]+ 348.15702 189.4
[M-H]- 324.16052 184.0
[M+NH4]+ 343.20162 193.3
[M+K]+ 364.13096 183.1
[M+H-H2O]+ 308.16506 169.2
[M+HCOO]- 370.16600 192.4
[M+CH3COO]- 384.18165 210.4
[M+Na-2H]- 346.14247 182.5
[M]+ 325.16725 175.5
[M]- 325.16835 175.5
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.