CID 15017943

(2s)-2-(2-acetamidoacetamido)-3-(4-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C13H16N2O5
SMILES
CC(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C13H16N2O5/c1-8(16)14-7-12(18)15-11(13(19)20)6-9-2-4-10(17)5-3-9/h2-5,11,17H,6-7H2,1H3,(H,14,16)(H,15,18)(H,19,20)/t11-/m0/s1
InChIKey
WGJQTNLYFRNZHU-NSHDSACASA-N
Compound name
(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

280.10593 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11321 163.0
[M+Na]+ 303.09515 166.4
[M-H]- 279.09865 163.5
[M+NH4]+ 298.13975 176.3
[M+K]+ 319.06909 165.2
[M+H-H2O]+ 263.10319 155.9
[M+HCOO]- 325.10413 182.9
[M+CH3COO]- 339.11978 200.2
[M+Na-2H]- 301.08060 163.2
[M]+ 280.10538 161.8
[M]- 280.10648 161.8
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

patents stripe