CID 16741209

(2e)-2-({(2s)-2-carboxy-2-[(phenoxyacetyl)amino]ethoxy}imino)pentanedioic acid

Structural Information

Molecular Formula
C16H18N2O9
SMILES
C1=CC=C(C=C1)OCC(=O)N[C@@H](CO/N=C(\CCC(=O)O)/C(=O)O)C(=O)O
InChI
InChI=1S/C16H18N2O9/c19-13(9-26-10-4-2-1-3-5-10)17-12(16(24)25)8-27-18-11(15(22)23)6-7-14(20)21/h1-5,12H,6-9H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/b18-11+/t12-/m0/s1
InChIKey
LDNKNKRRFZRLIG-HWQJWEFDSA-N
Compound name
(2E)-2-[(2S)-2-carboxy-2-[(2-phenoxyacetyl)amino]ethoxy]iminopentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.10123 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.10851 181.6
[M+Na]+ 405.09045 181.9
[M-H]- 381.09395 181.1
[M+NH4]+ 400.13505 189.4
[M+K]+ 421.06439 183.1
[M+H-H2O]+ 365.09849 173.0
[M+HCOO]- 427.09943 199.6
[M+CH3COO]- 441.11508 217.5
[M+Na-2H]- 403.07590 179.6
[M]+ 382.10068 184.0
[M]- 382.10178 184.0
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.