CID 171386

Cystathionine sulfoxide

Structural Information

Molecular Formula
C7H14N2O5S
SMILES
C(CS(=O)C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
InChI
InChI=1S/C7H14N2O5S/c8-4(6(10)11)1-2-15(14)3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-,15?/m0/s1
InChIKey
JNUGGJHCMRWUDV-FMMPLYQGSA-N
Compound name
(2S)-2-amino-4-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

6
Patents

238.06235 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.06963 151.5
[M+Na]+ 261.05157 154.2
[M-H]- 237.05507 147.2
[M+NH4]+ 256.09617 165.8
[M+K]+ 277.02551 153.0
[M+H-H2O]+ 221.05961 145.0
[M+HCOO]- 283.06055 163.4
[M+CH3COO]- 297.07620 190.4
[M+Na-2H]- 259.03702 146.8
[M]+ 238.06180 149.3
[M]- 238.06290 149.3
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