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]+ 281.113206 163.0
[M+Na]+ 303.095148 166.4
[M-H]- 279.098654 163.5
[M+NH4]+ 298.139753 176.3
[M+K]+ 319.069088 165.2
[M+H-H2O]+ 263.103190 155.9
[M+HCOO]- 325.104131 182.9
[M+CH3COO]- 339.119781 200.2
[M+Na-2H]- 301.080596 163.2
[M]+ 280.10538142 161.8
[M]- 280.10647858 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