CID 13419909

N-((1,1-dimethylethoxy)carbonyl)-l-tyrosine hydrogen sulfate (ester) monosodium salt

Structural Information

Molecular Formula
C14H19NO8S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OS(=O)(=O)O
InChI
InChI=1S/C14H19NO8S/c1-14(2,3)22-13(18)15-11(12(17)23-24(19,20)21)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,18)(H,19,20,21)/t11-/m0/s1
InChIKey
IZNPQVKIYVWVBO-NSHDSACASA-N
Compound name
sulfo (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.08313 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09041 178.2
[M+Na]+ 384.07235 182.8
[M+NH4]+ 379.11695 179.9
[M+K]+ 400.04629 182.0
[M-H]- 360.07585 173.6
[M+Na-2H]- 382.05780 178.4
[M]+ 361.08258 177.3
[M]- 361.08368 177.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.