CID 92946

3061-88-9

Structural Information

Molecular Formula
C12H16N2O4
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N
InChI
InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1
InChIKey
ALZVPLKYDKJKQU-XVKPBYJWSA-N
Compound name
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

40
References

1723
Patents

252.11101 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11829 157.7
[M+Na]+ 275.10023 161.4
[M-H]- 251.10373 157.9
[M+NH4]+ 270.14483 172.0
[M+K]+ 291.07417 159.9
[M+H-H2O]+ 235.10827 151.0
[M+HCOO]- 297.10921 176.9
[M+CH3COO]- 311.12486 195.9
[M+Na-2H]- 273.08568 157.1
[M]+ 252.11046 154.4
[M]- 252.11156 154.4
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