CID 9861091

N-d-gluconoyl-l-cysteine

Structural Information

Molecular Formula
C9H17NO8S
SMILES
C([C@H]([C@H]([C@@H]([C@H](C(=O)N[C@@H](CS)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C9H17NO8S/c11-1-4(12)5(13)6(14)7(15)8(16)10-3(2-19)9(17)18/h3-7,11-15,19H,1-2H2,(H,10,16)(H,17,18)/t3-,4+,5+,6-,7+/m0/s1
InChIKey
CRUSWOCJZFSQPD-CXNFULCWSA-N
Compound name
(2R)-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.06747 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.074746 164.1
[M+Na]+ 322.056688 163.6
[M-H]- 298.060194 154.8
[M+NH4]+ 317.101293 173.5
[M+K]+ 338.030628 163.4
[M+H-H2O]+ 282.064730 158.1
[M+HCOO]- 344.065671 168.2
[M+CH3COO]- 358.081321 192.7
[M+Na-2H]- 320.042136 156.9
[M]+ 299.06692142 161.8
[M]- 299.06801858 161.8
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.