CID 131841578

5-s-cysteinyldopaquinone

Structural Information

Molecular Formula
C12H14N2O6S
SMILES
C1=C(C=C(C(=O)C1=O)SC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N
InChI
InChI=1S/C12H14N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1
InChIKey
HOKJXHGZPDVBLS-BQBZGAKWSA-N
Compound name
(2S)-2-amino-3-[5-[(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 167.6
[M+Na]+ 337.04647 171.3
[M-H]- 313.04997 166.8
[M+NH4]+ 332.09107 179.2
[M+K]+ 353.02041 168.6
[M+H-H2O]+ 297.05451 160.8
[M+HCOO]- 359.05545 179.6
[M+CH3COO]- 373.07110 206.1
[M+Na-2H]- 335.03192 162.4
[M]+ 314.05670 166.3
[M]- 314.05780 166.3
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

patents stripe