CID 15954362

Chembl205985

Structural Information

Molecular Formula
C19H19ClO5
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)Cl
InChI
InChI=1S/C19H19ClO5/c20-13-8-6-12(7-9-13)19-23-10-14-18(25-19)16(22)15(21)17(24-14)11-4-2-1-3-5-11/h1-9,14-19,21-22H,10H2/t14-,15-,16-,17+,18-,19-/m1/s1
InChIKey
CYFASGUCMZTGOB-WVXCVLBUSA-N
Compound name
(2R,4aR,6S,7R,8R,8aS)-2-(4-chlorophenyl)-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

362.0921 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.09938 184.2
[M+Na]+ 385.08132 190.8
[M-H]- 361.08482 193.6
[M+NH4]+ 380.12592 193.0
[M+K]+ 401.05526 188.8
[M+H-H2O]+ 345.08936 176.2
[M+HCOO]- 407.09030 191.3
[M+CH3COO]- 421.10595 193.6
[M+Na-2H]- 383.06677 187.1
[M]+ 362.09155 184.0
[M]- 362.09265 184.0
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

No patent data available for this compound.