CID 112106

10329-98-3

Structural Information

Molecular Formula
C18H21NO6
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC3=CC=CC=C32)CO)O)O
InChI
InChI=1S/C18H21NO6/c1-10(21)19-15-17(23)16(22)14(9-20)25-18(15)24-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14-18,20,22-23H,9H2,1H3,(H,19,21)/t14-,15-,16-,17-,18-/m1/s1
InChIKey
QJRYPNZYBXWKEV-DUQPFJRNSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-naphthalen-1-yloxyoxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

104
Patents

347.1369 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.144176 178.8
[M+Na]+ 370.126118 183.7
[M-H]- 346.129624 182.8
[M+NH4]+ 365.170723 189.2
[M+K]+ 386.100058 181.5
[M+H-H2O]+ 330.134160 170.9
[M+HCOO]- 392.135101 192.9
[M+CH3COO]- 406.150751 210.0
[M+Na-2H]- 368.111566 180.6
[M]+ 347.13635142 177.6
[M]- 347.13744858 177.6
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