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 177.5
[M+Na]+ 384.07235 181.1
[M-H]- 360.07585 177.7
[M+NH4]+ 379.11695 188.1
[M+K]+ 400.04629 180.4
[M+H-H2O]+ 344.08039 171.0
[M+HCOO]- 406.08133 189.2
[M+CH3COO]- 420.09698 206.1
[M+Na-2H]- 382.05780 179.3
[M]+ 361.08258 182.4
[M]- 361.08368 182.4
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.