CID 9548640

Dtxsid10996066

Structural Information

Molecular Formula
C12H23NO11S3
SMILES
CS(=O)(=O)CCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/b13-8+/t7-,9-,10+,11-,12+/m1/s1
InChIKey
WJMGSLJQEIYHOF-KALKGZTMSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfonyl-N-sulfooxypentanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

15
Patents

453.04333 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.05061 190.5
[M+Na]+ 476.03255 189.8
[M-H]- 452.03605 185.0
[M+NH4]+ 471.07715 193.6
[M+K]+ 492.00649 185.2
[M+H-H2O]+ 436.04059 183.9
[M+HCOO]- 498.04153 186.3
[M+CH3COO]- 512.05718 217.2
[M+Na-2H]- 474.01800 193.3
[M]+ 453.04278 192.6
[M]- 453.04388 192.6
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

No patent data available for this compound.