CID 361258

Nsc624202

Structural Information

Molecular Formula
C12H26O6S6
SMILES
C(CCS(=O)O)CSSCC(C(CSSCCCCS(=O)O)O)O
InChI
InChI=1S/C12H26O6S6/c13-11(9-21-19-5-1-3-7-23(15)16)12(14)10-22-20-6-2-4-8-24(17)18/h11-14H,1-10H2,(H,15,16)(H,17,18)
InChIKey
HIGVCMNYTFSVTG-UHFFFAOYSA-N
Compound name
4-[[2,3-dihydroxy-4-(4-sulfinobutyldisulfanyl)butyl]disulfanyl]butane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.00537 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.01265 200.5
[M+Na]+ 480.99459 196.7
[M-H]- 456.99809 186.7
[M+NH4]+ 476.03919 202.0
[M+K]+ 496.96853 180.7
[M+H-H2O]+ 441.00263 192.0
[M+HCOO]- 503.00357 179.3
[M+CH3COO]- 517.01922 219.4
[M+Na-2H]- 478.98004 199.2
[M]+ 458.00482 191.1
[M]- 458.00592 191.1
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.