CID 111447

68928-35-8

Structural Information

Molecular Formula
C12H22O8S2
SMILES
C(CSSCCC(=O)OCC(CO)O)C(=O)OCC(CO)O
InChI
InChI=1S/C12H22O8S2/c13-5-9(15)7-19-11(17)1-3-21-22-4-2-12(18)20-8-10(16)6-14/h9-10,13-16H,1-8H2
InChIKey
JNJIFNOOWWLQIE-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 3-[[3-(2,3-dihydroxypropoxy)-3-oxopropyl]disulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

358.07562 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.08290 177.9
[M+Na]+ 381.06484 177.8
[M-H]- 357.06834 170.2
[M+NH4]+ 376.10944 187.1
[M+K]+ 397.03878 174.5
[M+H-H2O]+ 341.07288 171.1
[M+HCOO]- 403.07382 180.4
[M+CH3COO]- 417.08947 200.3
[M+Na-2H]- 379.05029 172.6
[M]+ 358.07507 183.6
[M]- 358.07617 183.6
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

patents stripe