CID 3013001

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

Structural Information

Molecular Formula
C17H16BrNO6
SMILES
COC1=C(C2=C(C=C1)C(=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)Br
InChI
InChI=1S/C17H16BrNO6/c1-25-13-7-5-9-10(15(13)18)3-2-4-11(9)16(22)19-12(17(23)24)6-8-14(20)21/h2-5,7,12H,6,8H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t12-/m0/s1
InChIKey
HHLFXUREZGMZAC-LBPRGKRZSA-N
Compound name
(2S)-2-[(5-bromo-6-methoxynaphthalene-1-carbonyl)amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.0161 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.02338 182.5
[M+Na]+ 432.00532 189.7
[M-H]- 408.00882 186.2
[M+NH4]+ 427.04992 195.6
[M+K]+ 447.97926 179.2
[M+H-H2O]+ 392.01336 180.4
[M+HCOO]- 454.01430 197.1
[M+CH3COO]- 468.02995 218.0
[M+Na-2H]- 429.99077 183.4
[M]+ 409.01555 202.5
[M]- 409.01665 202.5
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.