CID 439258

L-cystathionine

Structural Information

Molecular Formula
C7H14N2O4S
SMILES
C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
InChI
InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
InChIKey
ILRYLPWNYFXEMH-WHFBIAKZSA-N
Compound name
(2S)-2-amino-4-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1236
References

12909
Patents

222.06743 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.07471 149.3
[M+Na]+ 245.05665 152.2
[M-H]- 221.06015 145.0
[M+NH4]+ 240.10125 164.5
[M+K]+ 261.03059 150.5
[M+H-H2O]+ 205.06469 142.9
[M+HCOO]- 267.06563 161.8
[M+CH3COO]- 281.08128 187.9
[M+Na-2H]- 243.04210 145.5
[M]+ 222.06688 147.0
[M]- 222.06798 147.0
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