CID 49867153

2-(beta-d-glucopyranosyl)-5-methyl-1,2,3-benzimidazole

Structural Information

Molecular Formula
C14H18N2O5
SMILES
CC1=CC2=C(C=C1)N=C(N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C14H18N2O5/c1-6-2-3-7-8(4-6)16-14(15-7)13-12(20)11(19)10(18)9(5-17)21-13/h2-4,9-13,17-20H,5H2,1H3,(H,15,16)/t9-,10-,11+,12-,13-/m1/s1
InChIKey
XIJZORUYQZBFJK-UJPOAAIJSA-N
Compound name
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(6-methyl-1H-benzimidazol-2-yl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.12158 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12886 167.0
[M+Na]+ 317.11080 175.6
[M-H]- 293.11430 167.2
[M+NH4]+ 312.15540 178.4
[M+K]+ 333.08474 171.2
[M+H-H2O]+ 277.11884 160.3
[M+HCOO]- 339.11978 178.7
[M+CH3COO]- 353.13543 192.6
[M+Na-2H]- 315.09625 167.8
[M]+ 294.12103 165.2
[M]- 294.12213 165.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.