CID 131841510

2-s-cysteinyldopaquinone

Structural Information

Molecular Formula
C12H14N2O6S
SMILES
C1=CC(=O)C(=O)C(=C1C[C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C12H14N2O6S/c13-6(11(17)18)3-5-1-2-8(15)9(16)10(5)21-4-7(14)12(19)20/h1-2,6-7H,3-4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1
InChIKey
WZVBMYNCJXSJII-BQBZGAKWSA-N
Compound name
(2S)-2-amino-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3,4-dioxocyclohexa-1,5-dien-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

314.05725 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06453 168.6
[M+Na]+ 337.04647 172.8
[M+NH4]+ 332.09107 171.1
[M+K]+ 353.02041 171.1
[M-H]- 313.04997 165.8
[M+Na-2H]- 335.03192 167.2
[M]+ 314.05670 167.9
[M]- 314.05780 167.9
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

patents stripe