CID 3059443

Anthranilic acid, n-((1,3-dihydroxy-1-(p-nitrophenyl)-2-propyl)oxamoyl)-, l-threo-, (+)

Structural Information

Molecular Formula
C18H17N3O8
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)N[C@@H](CO)[C@H](C2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C18H17N3O8/c22-9-14(15(23)10-5-7-11(8-6-10)21(28)29)20-17(25)16(24)19-13-4-2-1-3-12(13)18(26)27/h1-8,14-15,22-23H,9H2,(H,19,24)(H,20,25)(H,26,27)/t14-,15-/m0/s1
InChIKey
QPSKFEACNGWPKD-GJZGRUSLSA-N
Compound name
2-[[2-[[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoacetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.10156 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.10884 184.7
[M+Na]+ 426.09078 184.6
[M-H]- 402.09428 186.7
[M+NH4]+ 421.13538 190.3
[M+K]+ 442.06472 179.5
[M+H-H2O]+ 386.09882 180.3
[M+HCOO]- 448.09976 202.8
[M+CH3COO]- 462.11541 213.1
[M+Na-2H]- 424.07623 185.6
[M]+ 403.10101 180.4
[M]- 403.10211 180.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.