CID 3009996

L-arabinitol, 1-c-(5-methoxy-1h-benzimidazol-2-yl)-, (1r)-

Structural Information

Molecular Formula
C13H18N2O6
SMILES
COC1=CC2=C(C=C1)N=C(N2)[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O
InChI
InChI=1S/C13H18N2O6/c1-21-6-2-3-7-8(4-6)15-13(14-7)12(20)11(19)10(18)9(17)5-16/h2-4,9-12,16-20H,5H2,1H3,(H,14,15)/t9-,10-,11+,12-/m0/s1
InChIKey
ZRDCQLRIUOYNQW-YFKTTZPYSA-N
Compound name
(1R,2S,3S,4S)-1-(6-methoxy-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.1165 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12378 165.2
[M+Na]+ 321.10572 170.2
[M-H]- 297.10922 159.7
[M+NH4]+ 316.15032 176.1
[M+K]+ 337.07966 167.5
[M+H-H2O]+ 281.11376 158.9
[M+HCOO]- 343.11470 175.9
[M+CH3COO]- 357.13035 190.9
[M+Na-2H]- 319.09117 164.5
[M]+ 298.11595 164.4
[M]- 298.11705 164.4
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.