CID 131751375

2-(hydroxymethyl)-6-[4-(1h-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol

Structural Information

Molecular Formula
C16H20N2O6
SMILES
C1=CC(=CC=C1CC2=NC=CN2)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C16H20N2O6/c19-8-11-13(20)14(21)15(22)16(24-11)23-10-3-1-9(2-4-10)7-12-17-5-6-18-12/h1-6,11,13-16,19-22H,7-8H2,(H,17,18)
InChIKey
PVXWBKJKWJZGQJ-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

336.13214 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.13942 176.2
[M+Na]+ 359.12136 181.5
[M-H]- 335.12486 177.7
[M+NH4]+ 354.16596 183.9
[M+K]+ 375.09530 177.7
[M+H-H2O]+ 319.12940 167.8
[M+HCOO]- 381.13034 187.6
[M+CH3COO]- 395.14599 198.2
[M+Na-2H]- 357.10681 175.3
[M]+ 336.13159 173.1
[M]- 336.13269 173.1
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.