CID 3070191

Brn 4300098

Structural Information

Molecular Formula
C18H18N2O5
SMILES
C1=CC=C(C=C1)C[C@H](C(=O)O)NCCC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H18N2O5/c21-17(14-6-8-15(9-7-14)20(24)25)10-11-19-16(18(22)23)12-13-4-2-1-3-5-13/h1-9,16,19H,10-12H2,(H,22,23)/t16-/m1/s1
InChIKey
MUPOVRVYLVGJBT-MRXNPFEDSA-N
Compound name
(2R)-2-[[3-(4-nitrophenyl)-3-oxopropyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.12158 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.12886 178.0
[M+Na]+ 365.11080 179.8
[M-H]- 341.11430 182.3
[M+NH4]+ 360.15540 188.1
[M+K]+ 381.08474 172.8
[M+H-H2O]+ 325.11884 173.7
[M+HCOO]- 387.11978 199.4
[M+CH3COO]- 401.13543 205.5
[M+Na-2H]- 363.09625 181.0
[M]+ 342.12103 175.8
[M]- 342.12213 175.8
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.