CID 504926

4-[isopentyl(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C20H23NO4
SMILES
CC(C)CCN(CC1=CC2=CC=CC=C2C=C1)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C20H23NO4/c1-14(2)9-10-21(19(23)12-18(22)20(24)25)13-15-7-8-16-5-3-4-6-17(16)11-15/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,24,25)
InChIKey
GADPTIYQPUUPSG-UHFFFAOYSA-N
Compound name
4-[3-methylbutyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.16272 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.17000 182.1
[M+Na]+ 364.15194 185.2
[M-H]- 340.15544 185.3
[M+NH4]+ 359.19654 195.4
[M+K]+ 380.12588 183.2
[M+H-H2O]+ 324.15998 174.3
[M+HCOO]- 386.16092 200.1
[M+CH3COO]- 400.17657 217.4
[M+Na-2H]- 362.13739 181.4
[M]+ 341.16217 184.7
[M]- 341.16327 184.7
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.