CID 22992

1-naphthaleneacetic acid, alpha-(2-(diethylamino)ethyl)-alpha-isopropyl-, hydrochloride

Structural Information

Molecular Formula
C21H29NO2
SMILES
CCN(CC)CCC(C1=CC=CC2=CC=CC=C21)(C(C)C)C(=O)O
InChI
InChI=1S/C21H29NO2/c1-5-22(6-2)15-14-21(16(3)4,20(23)24)19-13-9-11-17-10-7-8-12-18(17)19/h7-13,16H,5-6,14-15H2,1-4H3,(H,23,24)
InChIKey
VCONOILOHWMCDR-UHFFFAOYSA-N
Compound name
2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.21982 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.22710 182.8
[M+Na]+ 350.20904 186.1
[M-H]- 326.21254 186.1
[M+NH4]+ 345.25364 197.3
[M+K]+ 366.18298 183.2
[M+H-H2O]+ 310.21708 175.4
[M+HCOO]- 372.21802 200.1
[M+CH3COO]- 386.23367 217.0
[M+Na-2H]- 348.19449 184.7
[M]+ 327.21927 185.2
[M]- 327.22037 185.2
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.