CID 155905967

5505-28-2

Structural Information

Molecular Formula
C21H25NO8S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O/N=C(\CC2=CC=CC=C2)/S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C21H25NO8S2/c1-13-7-9-15(10-8-13)32(27,28)30-22-17(11-14-5-3-2-4-6-14)31-21-20(26)19(25)18(24)16(12-23)29-21/h2-10,16,18-21,23-26H,11-12H2,1H3/b22-17+/t16-,18+,19+,20-,21+/m1/s1
InChIKey
IHIOVLHYVWOKRK-UGZXUNMRSA-N
Compound name
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-(4-methylphenyl)sulfonyloxy-2-phenylethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.10217 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.10945 206.0
[M+Na]+ 506.09139 208.3
[M-H]- 482.09489 210.4
[M+NH4]+ 501.13599 209.6
[M+K]+ 522.06533 204.1
[M+H-H2O]+ 466.09943 197.7
[M+HCOO]- 528.10037 210.0
[M+CH3COO]- 542.11602 228.1
[M+Na-2H]- 504.07684 206.3
[M]+ 483.10162 208.0
[M]- 483.10272 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.