CID 15956737

Chembl205202

Structural Information

Molecular Formula
C19H19NO7
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=CC=CC=C3)O)O)O[C@@H](O1)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H19NO7/c21-15-16(22)18-14(26-17(15)11-4-2-1-3-5-11)10-25-19(27-18)12-6-8-13(9-7-12)20(23)24/h1-9,14-19,21-22H,10H2/t14-,15-,16-,17+,18-,19-/m1/s1
InChIKey
IJIJAJSWLPBRHR-WVXCVLBUSA-N
Compound name
(2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.11615 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.12343 185.0
[M+Na]+ 396.10537 188.0
[M-H]- 372.10887 194.1
[M+NH4]+ 391.14997 190.8
[M+K]+ 412.07931 183.8
[M+H-H2O]+ 356.11341 179.9
[M+HCOO]- 418.11435 197.2
[M+CH3COO]- 432.13000 207.9
[M+Na-2H]- 394.09082 190.7
[M]+ 373.11560 181.1
[M]- 373.11670 181.1
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.