CID 100391

4-hydroxycarbaryl glucoside

Structural Information

Molecular Formula
C18H21NO8
SMILES
CNC(=O)OC1=CC=C(C2=CC=CC=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C18H21NO8/c1-19-18(24)27-12-7-6-11(9-4-2-3-5-10(9)12)25-17-16(23)15(22)14(21)13(8-20)26-17/h2-7,13-17,20-23H,8H2,1H3,(H,19,24)/t13-,14-,15+,16-,17-/m1/s1
InChIKey
KQUIDGDWPZDMAV-NQNKBUKLSA-N
Compound name
[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl] N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.1267 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.13398 183.9
[M+Na]+ 402.11592 188.7
[M-H]- 378.11942 186.9
[M+NH4]+ 397.16052 192.4
[M+K]+ 418.08986 187.7
[M+H-H2O]+ 362.12396 175.9
[M+HCOO]- 424.12490 196.8
[M+CH3COO]- 438.14055 213.8
[M+Na-2H]- 400.10137 185.2
[M]+ 379.12615 184.2
[M]- 379.12725 184.2
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.