CID 22896

1-naphthaleneacetic acid, alpha,alpha-bis(2-(dimethylamino)ethyl)-, dihydrochloride

Structural Information

Molecular Formula
C20H28N2O2
SMILES
CN(C)CCC(CCN(C)C)(C1=CC=CC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C20H28N2O2/c1-21(2)14-12-20(19(23)24,13-15-22(3)4)18-11-7-9-16-8-5-6-10-17(16)18/h5-11H,12-15H2,1-4H3,(H,23,24)
InChIKey
JZZSUYMWFSGLQX-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-2-[2-(dimethylamino)ethyl]-2-naphthalen-1-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.2151 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.22238 181.8
[M+Na]+ 351.20432 185.0
[M-H]- 327.20782 186.5
[M+NH4]+ 346.24892 196.6
[M+K]+ 367.17826 183.3
[M+H-H2O]+ 311.21236 173.9
[M+HCOO]- 373.21330 202.0
[M+CH3COO]- 387.22895 221.5
[M+Na-2H]- 349.18977 185.1
[M]+ 328.21455 184.9
[M]- 328.21565 184.9
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.