CID 11565680

Chembl196820

Structural Information

Molecular Formula
C17H19NO4
SMILES
CC(C)CC(C(=O)OC)NC1=CC(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C17H19NO4/c1-10(2)8-14(17(21)22-3)18-13-9-15(19)11-6-4-5-7-12(11)16(13)20/h4-7,9-10,14,18H,8H2,1-3H3
InChIKey
BIMJGBWSTZSALX-UHFFFAOYSA-N
Compound name
methyl 2-[(1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.1314 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.138676 168.2
[M+Na]+ 324.120618 174.1
[M-H]- 300.124124 172.4
[M+NH4]+ 319.165223 184.0
[M+K]+ 340.094558 172.0
[M+H-H2O]+ 284.128660 161.2
[M+HCOO]- 346.129601 187.9
[M+CH3COO]- 360.145251 209.6
[M+Na-2H]- 322.106066 169.3
[M]+ 301.13085142 170.4
[M]- 301.13194858 170.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.