CID 511849

2-(2-d-(+)-glucosyl)benzisoselenazol-3-(2h)-one

Structural Information

Molecular Formula
C13H15NO6Se
SMILES
C1=CC=C2C(=C1)C(=O)N([Se]2)[C@H]3[C@@H]([C@H]([C@@H](OC3O)CO)O)O
InChI
InChI=1S/C13H15NO6Se/c15-5-7-10(16)11(17)9(13(19)20-7)14-12(18)6-3-1-2-4-8(6)21-14/h1-4,7,9-11,13,15-17,19H,5H2/t7-,9-,10-,11-,13?/m0/s1
InChIKey
FBXRBXYWCSRUAD-BBROHUMTSA-N
Compound name
2-[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2-benzoselenazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.00647 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.01375 174.4
[M+Na]+ 383.99569 182.9
[M-H]- 359.99919 176.8
[M+NH4]+ 379.04029 187.0
[M+K]+ 399.96963 179.4
[M+H-H2O]+ 344.00373 167.6
[M+HCOO]- 406.00467 188.6
[M+CH3COO]- 420.02032 195.9
[M+Na-2H]- 381.98114 174.9
[M]+ 361.00592 174.5
[M]- 361.00702 174.5
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.