CID 15560198

67920-64-3

Structural Information

Molecular Formula
C17H33NO10S3
SMILES
CS(=O)CCCCCCCCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C17H33NO10S3/c1-30(23)10-8-6-4-2-3-5-7-9-13(18-28-31(24,25)26)29-17-16(22)15(21)14(20)12(11-19)27-17/h12,14-17,19-22H,2-11H2,1H3,(H,24,25,26)/b18-13+
InChIKey
UZAVCHRZWLGWMH-QGOAFFKASA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-10-methylsulfinyl-N-sulfooxydecanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

507.12665 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.13393 204.8
[M+Na]+ 530.11587 202.0
[M-H]- 506.11937 198.6
[M+NH4]+ 525.16047 206.2
[M+K]+ 546.08981 196.5
[M+H-H2O]+ 490.12391 197.5
[M+HCOO]- 552.12485 199.2
[M+CH3COO]- 566.14050 229.4
[M+Na-2H]- 528.10132 203.3
[M]+ 507.12610 208.0
[M]- 507.12720 208.0
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.