CID 56762

2-naphthaleneglycolic acid, 5,6,7,8-tetrahydro-alpha-methyl-, 2-(diethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C19H29NO3
SMILES
CCN(CC)CCOC(=O)C(C)(C1=CC2=C(CCCC2)C=C1)O
InChI
InChI=1S/C19H29NO3/c1-4-20(5-2)12-13-23-18(21)19(3,22)17-11-10-15-8-6-7-9-16(15)14-17/h10-11,14,22H,4-9,12-13H2,1-3H3
InChIKey
XXYZVYWMAGJJQW-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.21475 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.222026 179.0
[M+Na]+ 342.203968 181.4
[M-H]- 318.207474 181.7
[M+NH4]+ 337.248573 193.8
[M+K]+ 358.177908 179.4
[M+H-H2O]+ 302.212010 171.8
[M+HCOO]- 364.212951 195.3
[M+CH3COO]- 378.228601 212.3
[M+Na-2H]- 340.189416 181.4
[M]+ 319.21420142 179.8
[M]- 319.21529858 179.8
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.