CID 98504

Dl-lanthionine

Structural Information

Molecular Formula
C6H12N2O4S
SMILES
C([C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKey
DWPCPZJAHOETAG-IMJSIDKUSA-N
Compound name
(2R)-2-amino-3-[(2R)-2-amino-2-carboxyethyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

334
References

10510
Patents

208.05177 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05905 144.9
[M+Na]+ 231.04099 148.3
[M-H]- 207.04449 140.9
[M+NH4]+ 226.08559 160.7
[M+K]+ 247.01493 146.8
[M+H-H2O]+ 191.04903 138.8
[M+HCOO]- 253.04997 157.8
[M+CH3COO]- 267.06562 184.9
[M+Na-2H]- 229.02644 141.6
[M]+ 208.05122 142.3
[M]- 208.05232 142.3
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