CID 3013004

(2s)-2-[(2-methoxynaphthalene-1-carbonyl)amino]butanedioic acid

Structural Information

Molecular Formula
C16H15NO6
SMILES
COC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C16H15NO6/c1-23-12-7-6-9-4-2-3-5-10(9)14(12)15(20)17-11(16(21)22)8-13(18)19/h2-7,11H,8H2,1H3,(H,17,20)(H,18,19)(H,21,22)/t11-/m0/s1
InChIKey
UKXIBFDCQYTXSH-NSHDSACASA-N
Compound name
(2S)-2-[(2-methoxynaphthalene-1-carbonyl)amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.08994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09722 168.6
[M+Na]+ 340.07916 173.4
[M-H]- 316.08266 170.1
[M+NH4]+ 335.12376 181.6
[M+K]+ 356.05310 171.7
[M+H-H2O]+ 300.08720 161.6
[M+HCOO]- 362.08814 186.3
[M+CH3COO]- 376.10379 205.8
[M+Na-2H]- 338.06461 170.0
[M]+ 317.08939 170.0
[M]- 317.09049 170.0
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.