CID 3070201

Brn 5310068

Structural Information

Molecular Formula
C18H18N2O6
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)NCCC(=O)C2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C18H18N2O6/c21-15-7-1-12(2-8-15)11-16(18(23)24)19-10-9-17(22)13-3-5-14(6-4-13)20(25)26/h1-8,16,19,21H,9-11H2,(H,23,24)/t16-/m0/s1
InChIKey
RWNXZZBMBGQJEH-INIZCTEOSA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1165 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12378 179.8
[M+Na]+ 381.10572 181.9
[M-H]- 357.10922 183.1
[M+NH4]+ 376.15032 188.8
[M+K]+ 397.07966 174.9
[M+H-H2O]+ 341.11376 175.7
[M+HCOO]- 403.11470 199.9
[M+CH3COO]- 417.13035 206.5
[M+Na-2H]- 379.09117 182.1
[M]+ 358.11595 177.6
[M]- 358.11705 177.6
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.