CID 182207

Thiosulfuric acid (h2s2o3), s-(2-((3-(((2r)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino)-1-oxopropyl)amino)ethyl) ester, calcium salt (2:1)

Structural Information

Molecular Formula
C11H22N2O7S2
SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSS(=O)(=O)O)O
InChI
InChI=1S/C11H22N2O7S2/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21-22(18,19)20/h9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20)/t9-/m0/s1
InChIKey
XZYZGXXLESEEBE-VIFPVBQESA-N
Compound name
(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-(2-sulfosulfanylethylamino)propyl]amino]butane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

188
Patents

358.08685 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.09413 177.5
[M+Na]+ 381.07607 177.6
[M-H]- 357.07957 171.1
[M+NH4]+ 376.12067 186.5
[M+K]+ 397.05001 174.0
[M+H-H2O]+ 341.08411 170.7
[M+HCOO]- 403.08505 181.6
[M+CH3COO]- 417.10070 206.5
[M+Na-2H]- 379.06152 177.4
[M]+ 358.08630 179.3
[M]- 358.08740 179.3
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.