CID 3013000

L-aspartic acid, n-[(5-bromo-6-methoxy-1-naphthalenyl)carbonyl]-

Structural Information

Molecular Formula
C16H14BrNO6
SMILES
COC1=C(C2=C(C=C1)C(=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)O)Br
InChI
InChI=1S/C16H14BrNO6/c1-24-12-6-5-8-9(14(12)17)3-2-4-10(8)15(21)18-11(16(22)23)7-13(19)20/h2-6,11H,7H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t11-/m0/s1
InChIKey
AFEMNOBCNGDBOB-NSHDSACASA-N
Compound name
(2S)-2-[(5-bromo-6-methoxynaphthalene-1-carbonyl)amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.00046 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.00774 177.9
[M+Na]+ 417.98968 185.6
[M-H]- 393.99318 181.8
[M+NH4]+ 413.03428 191.6
[M+K]+ 433.96362 175.2
[M+H-H2O]+ 377.99772 176.1
[M+HCOO]- 439.99866 192.9
[M+CH3COO]- 454.01431 215.3
[M+Na-2H]- 415.97513 179.4
[M]+ 394.99991 197.6
[M]- 395.00101 197.6
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.