CID 7021866

Ser-tyr

Structural Information

Molecular Formula
C12H16N2O5
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CO)N)O
InChI
InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1
InChIKey
MALNXHYEPCSPPU-UWVGGRQHSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

57
Patents

268.10593 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11321 160.2
[M+Na]+ 291.09515 163.2
[M-H]- 267.09865 158.9
[M+NH4]+ 286.13975 172.9
[M+K]+ 307.06909 161.7
[M+H-H2O]+ 251.10319 153.3
[M+HCOO]- 313.10413 178.0
[M+CH3COO]- 327.11978 196.1
[M+Na-2H]- 289.08060 159.2
[M]+ 268.10538 156.5
[M]- 268.10648 156.5
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