CID 178810

Dopa sulfate

Structural Information

Molecular Formula
C9H11NO7S
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)OS(=O)(=O)O)O
InChI
InChI=1S/C9H11NO7S/c10-6(9(12)13)3-5-1-2-7(11)8(4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H,14,15,16)/t6-/m0/s1
InChIKey
SWJDFMNJUOJVPA-LURJTMIESA-N
Compound name
(2S)-2-amino-3-(4-hydroxy-3-sulfooxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

277.02563 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.03291 154.5
[M+Na]+ 300.01485 160.5
[M-H]- 276.01835 153.7
[M+NH4]+ 295.05945 167.7
[M+K]+ 315.98879 158.2
[M+H-H2O]+ 260.02289 148.6
[M+HCOO]- 322.02383 167.7
[M+CH3COO]- 336.03948 189.7
[M+Na-2H]- 298.00030 155.7
[M]+ 277.02508 155.9
[M]- 277.02618 155.9
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