CID 162639099

143231-38-3

Structural Information

Molecular Formula
C16H20N2O9S2
SMILES
C1=CC=C2C(=C1)C=C(N2)C/C(=N\OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)6-9-5-8-3-1-2-4-10(8)17-9/h1-5,11,13-17,19-22H,6-7H2,(H,23,24,25)/b18-12+/t11-,13-,14+,15-,16+/m1/s1
InChIKey
DTYGTWFRQXUVQD-NMIPTCLMSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-2-yl)-N-sulfooxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.06104 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.068316 191.7
[M+Na]+ 471.050258 195.8
[M-H]- 447.053764 191.2
[M+NH4]+ 466.094863 197.4
[M+K]+ 487.024198 191.9
[M+H-H2O]+ 431.058300 186.7
[M+HCOO]- 493.059241 194.0
[M+CH3COO]- 507.074891 216.2
[M+Na-2H]- 469.035706 193.9
[M]+ 448.06049142 194.7
[M]- 448.06158858 194.7
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.