CID 504795

Benzyl (2s)-3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-4-nitro-benzoyl)amino]propanoate

Structural Information

Molecular Formula
C23H20N2O8
SMILES
C1=CC=C(C=C1)COC(=O)[C@H](CC2=CC(=C(C=C2)O)O)NC(=O)C3=CC(=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C23H20N2O8/c26-19-9-6-15(11-21(19)28)10-17(23(30)33-13-14-4-2-1-3-5-14)24-22(29)16-7-8-18(25(31)32)20(27)12-16/h1-9,11-12,17,26-28H,10,13H2,(H,24,29)/t17-/m0/s1
InChIKey
YIEAWEBWCBXAFV-KRWDZBQOSA-N
Compound name
benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(3-hydroxy-4-nitrobenzoyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.12198 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.12926 201.0
[M+Na]+ 475.11120 202.1
[M-H]- 451.11470 206.3
[M+NH4]+ 470.15580 204.9
[M+K]+ 491.08514 195.3
[M+H-H2O]+ 435.11924 195.1
[M+HCOO]- 497.12018 219.0
[M+CH3COO]- 511.13583 221.3
[M+Na-2H]- 473.09665 202.3
[M]+ 452.12143 199.3
[M]- 452.12253 199.3
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.