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]+ 359.123776 179.8
[M+Na]+ 381.105718 181.9
[M-H]- 357.109224 183.1
[M+NH4]+ 376.150323 188.8
[M+K]+ 397.079658 174.9
[M+H-H2O]+ 341.113760 175.7
[M+HCOO]- 403.114701 199.9
[M+CH3COO]- 417.130351 206.5
[M+Na-2H]- 379.091166 182.1
[M]+ 358.11595142 177.6
[M]- 358.11704858 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.