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]+ 267.09755 157.9
[M+Na]+ 289.07949 161.5
[M-H]- 265.08299 157.9
[M+NH4]+ 284.12409 171.3
[M+K]+ 305.05343 160.0
[M+H-H2O]+ 249.08753 151.4
[M+HCOO]- 311.08847 177.0
[M+CH3COO]- 325.10412 194.7
[M+Na-2H]- 287.06494 160.5
[M]+ 266.08972 155.0
[M]- 266.09082 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.