CID 123715

Ygg zwitterion

Structural Information

Molecular Formula
C13H17N3O5
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)NCC(=O)NCC(=O)O)N)O
InChI
InChI=1S/C13H17N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,17H,5-7,14H2,(H,15,18)(H,16,21)(H,19,20)/t10-/m0/s1
InChIKey
HIINQLBHPIQYHN-JTQLQIEISA-N
Compound name
2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

47
References

14941
Patents

295.11682 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12410 166.5
[M+Na]+ 318.10604 169.0
[M-H]- 294.10954 166.4
[M+NH4]+ 313.15064 178.5
[M+K]+ 334.07998 167.7
[M+H-H2O]+ 278.11408 158.8
[M+HCOO]- 340.11502 186.7
[M+CH3COO]- 354.13067 205.4
[M+Na-2H]- 316.09149 166.0
[M]+ 295.11627 163.4
[M]- 295.11737 163.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe