CID 478128

Nsc132526

Structural Information

Molecular Formula
C23H20N2O7
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-]
InChI
InChI=1S/C23H20N2O7/c26-20-11-6-16(13-21(20)27)12-19(23(29)32-14-15-4-2-1-3-5-15)24-22(28)17-7-9-18(10-8-17)25(30)31/h1-11,13,19,26-27H,12,14H2,(H,24,28)/t19-/m1/s1
InChIKey
VUQNIQRUKLDVBB-LJQANCHMSA-N
Compound name
benzyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.12704 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.13432 199.2
[M+Na]+ 459.11626 200.3
[M-H]- 435.11976 205.5
[M+NH4]+ 454.16086 204.4
[M+K]+ 475.09020 193.2
[M+H-H2O]+ 419.12430 193.2
[M+HCOO]- 481.12524 218.6
[M+CH3COO]- 495.14089 219.9
[M+Na-2H]- 457.10171 201.2
[M]+ 436.12649 197.5
[M]- 436.12759 197.5
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.