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

1
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

patents stripe