CID 160007

(2s)-2-amino-3-[2-[(2r)-2-amino-2-carboxyethyl]sulfanyl-3,4-dihydroxyphenyl]propanoic acid

Structural Information

Molecular Formula
C12H16N2O6S
SMILES
C1=CC(=C(C(=C1C[C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N)O)O
InChI
InChI=1S/C12H16N2O6S/c13-6(11(17)18)3-5-1-2-8(15)9(16)10(5)21-4-7(14)12(19)20/h1-2,6-7,15-16H,3-4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1
InChIKey
IAGPESOLVJAEAG-BQBZGAKWSA-N
Compound name
(2S)-2-amino-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3,4-dihydroxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

28
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 169.3
[M+Na]+ 339.06212 173.2
[M+NH4]+ 334.10672 171.7
[M+K]+ 355.03606 172.1
[M-H]- 315.06562 166.2
[M+Na-2H]- 337.04757 167.8
[M]+ 316.07235 168.5
[M]- 316.07345 168.5
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