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]+ 315.064526 167.6
[M+Na]+ 337.046468 171.3
[M-H]- 313.049974 166.8
[M+NH4]+ 332.091073 179.2
[M+K]+ 353.020408 168.6
[M+H-H2O]+ 297.054510 160.8
[M+HCOO]- 359.055451 179.6
[M+CH3COO]- 373.071101 206.1
[M+Na-2H]- 335.031916 162.4
[M]+ 314.05670142 166.3
[M]- 314.05779858 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