CID 22894

1-naphthaleneacetic acid, alpha-(3-(diethylamino)propyl)-alpha-isopropyl-, hydrochloride

Structural Information

Molecular Formula
C22H31NO2
SMILES
CCN(CC)CCCC(C1=CC=CC2=CC=CC=C21)(C(C)C)C(=O)O
InChI
InChI=1S/C22H31NO2/c1-5-23(6-2)16-10-15-22(17(3)4,21(24)25)20-14-9-12-18-11-7-8-13-19(18)20/h7-9,11-14,17H,5-6,10,15-16H2,1-4H3,(H,24,25)
InChIKey
KIIAKEVBHNZJFE-UHFFFAOYSA-N
Compound name
5-(diethylamino)-2-naphthalen-1-yl-2-propan-2-ylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.23547 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.24275 187.5
[M+Na]+ 364.22469 190.4
[M-H]- 340.22819 190.5
[M+NH4]+ 359.26929 201.4
[M+K]+ 380.19863 187.2
[M+H-H2O]+ 324.23273 179.9
[M+HCOO]- 386.23367 204.5
[M+CH3COO]- 400.24932 219.9
[M+Na-2H]- 362.21014 188.8
[M]+ 341.23492 190.2
[M]- 341.23602 190.2
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.