CID 122084

5-s-cysteinyldopamine

Structural Information

Molecular Formula
C11H16N2O4S
SMILES
C1=C(C=C(C(=C1O)O)SC[C@@H](C(=O)O)N)CCN
InChI
InChI=1S/C11H16N2O4S/c12-2-1-6-3-8(14)10(15)9(4-6)18-5-7(13)11(16)17/h3-4,7,14-15H,1-2,5,12-13H2,(H,16,17)/t7-/m0/s1
InChIKey
BZYHBWCVRKSWDB-ZETCQYMHSA-N
Compound name
(2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

34
References

32
Patents

272.08307 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09035 160.1
[M+Na]+ 295.07229 166.4
[M+NH4]+ 290.11689 164.8
[M+K]+ 311.04623 162.5
[M-H]- 271.07579 159.3
[M+Na-2H]- 293.05774 160.9
[M]+ 272.08252 160.6
[M]- 272.08362 160.6
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