CID 211250

Brn 3085584

Structural Information

Molecular Formula
C12H14N2O5
SMILES
C1=CC=C(C=C1)C(CCC(=O)O)(C(=O)NC(=O)N)O
InChI
InChI=1S/C12H14N2O5/c13-11(18)14-10(17)12(19,7-6-9(15)16)8-4-2-1-3-5-8/h1-5,19H,6-7H2,(H,15,16)(H3,13,14,17,18)
InChIKey
TWYNAZRCKFLNOC-UHFFFAOYSA-N
Compound name
5-(carbamoylamino)-4-hydroxy-5-oxo-4-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.09027 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.097546 157.9
[M+Na]+ 289.079488 161.5
[M-H]- 265.082994 157.9
[M+NH4]+ 284.124093 171.3
[M+K]+ 305.053428 160.0
[M+H-H2O]+ 249.087530 151.4
[M+HCOO]- 311.088471 177.0
[M+CH3COO]- 325.104121 194.7
[M+Na-2H]- 287.064936 160.5
[M]+ 266.08972142 155.0
[M]- 266.09081858 155.0
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.