CID 254312

Nsc78526

Structural Information

Molecular Formula
C8H20N2O8S4
SMILES
C(CSS(=O)(=O)O)NCC(C(CNCCSS(=O)(=O)O)O)O
InChI
InChI=1S/C8H20N2O8S4/c11-7(5-9-1-3-19-21(13,14)15)8(12)6-10-2-4-20-22(16,17)18/h7-12H,1-6H2,(H,13,14,15)(H,16,17,18)
InChIKey
NNOOHKDTWZHRRU-UHFFFAOYSA-N
Compound name
2,3-dihydroxy-1,4-bis(2-sulfosulfanylethylamino)butane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.01025 Da
Monoisotopic Mass

-7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.01753 182.2
[M+Na]+ 422.99947 180.0
[M-H]- 399.00297 171.1
[M+NH4]+ 418.04407 186.7
[M+K]+ 438.97341 170.1
[M+H-H2O]+ 383.00751 174.0
[M+HCOO]- 445.00845 174.5
[M+CH3COO]- 459.02410 209.3
[M+Na-2H]- 420.98492 185.3
[M]+ 400.00970 179.1
[M]- 400.01080 179.1
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.