CID 440256

L-tyrosine methyl ester 4-sulfate(1-)

Structural Information

Molecular Formula
C10H13NO6S
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)N
InChI
InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1
InChIKey
VBDFIILFQPTRLI-VIFPVBQESA-N
Compound name
methyl (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

275.04636 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.05364 157.8
[M+Na]+ 298.03558 165.1
[M+NH4]+ 293.08018 162.1
[M+K]+ 314.00952 161.8
[M-H]- 274.03908 155.8
[M+Na-2H]- 296.02103 160.0
[M]+ 275.04581 158.2
[M]- 275.04691 158.2
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