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

174
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

literature stripe

Patent stripe

patents stripe