CID 14178745

Cysteinyldopa

Structural Information

Molecular Formula
C12H16N2O6S
SMILES
C1=C(C=C(C(=C1O)O)SC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N
InChI
InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1
InChIKey
SXISMOAILJWTID-BQBZGAKWSA-N
Compound name
(2S)-2-amino-3-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4,5-dihydroxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

269
References

464
Patents

316.0729 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08018 168.6
[M+Na]+ 339.06212 171.7
[M-H]- 315.06562 165.3
[M+NH4]+ 334.10672 178.8
[M+K]+ 355.03606 168.5
[M+H-H2O]+ 299.07016 161.8
[M+HCOO]- 361.07110 178.6
[M+CH3COO]- 375.08675 203.2
[M+Na-2H]- 337.04757 163.3
[M]+ 316.07235 166.3
[M]- 316.07345 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

literature stripe

Patent stripe

patents stripe