CID 44308724

Refchem:931101

Structural Information

Molecular Formula
C8H13NO6S
SMILES
C[C@H](C(=O)SCC(C(C(=O)O)N)C(=O)O)O
InChI
InChI=1S/C8H13NO6S/c1-3(10)8(15)16-2-4(6(11)12)5(9)7(13)14/h3-5,10H,2,9H2,1H3,(H,11,12)(H,13,14)/t3-,4?,5?/m1/s1
InChIKey
DWPTUFGRYYIXHG-JYMNUSQCSA-N
Compound name
2-amino-3-[[(2R)-2-hydroxypropanoyl]sulfanylmethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

50
References

0
Patents

251.04636 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.05364 154.6
[M+Na]+ 274.03558 157.0
[M-H]- 250.03908 149.5
[M+NH4]+ 269.08018 168.3
[M+K]+ 290.00952 156.4
[M+H-H2O]+ 234.04362 148.8
[M+HCOO]- 296.04456 163.7
[M+CH3COO]- 310.06021 188.8
[M+Na-2H]- 272.02103 148.8
[M]+ 251.04581 153.6
[M]- 251.04691 153.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.