CID 11778518

Thr-tyr

Structural Information

Molecular Formula
C13H18N2O5
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N)O
InChI
InChI=1S/C13H18N2O5/c1-7(16)11(14)12(18)15-10(13(19)20)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)/t7-,10+,11+/m1/s1
InChIKey
WCRFXRIWBFRZBR-GGVZMXCHSA-N
Compound name
(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3271
Patents

282.12158 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.12886 165.0
[M+Na]+ 305.11080 167.4
[M-H]- 281.11430 163.6
[M+NH4]+ 300.15540 177.1
[M+K]+ 321.08474 166.3
[M+H-H2O]+ 265.11884 158.1
[M+HCOO]- 327.11978 181.5
[M+CH3COO]- 341.13543 200.1
[M+Na-2H]- 303.09625 162.3
[M]+ 282.12103 161.0
[M]- 282.12213 161.0
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