CID 67153906

1298086-17-5

Structural Information

Molecular Formula
C20H21ClO7
SMILES
C1[C@]2([C@H]([C@@H]([C@H]([C@@](O1)(O2)C3=CC(=C(C=C3)Cl)CC4=CC=C(C=C4)O)O)O)O)CO
InChI
InChI=1S/C20H21ClO7/c21-15-6-3-13(8-12(15)7-11-1-4-14(23)5-2-11)20-18(26)16(24)17(25)19(9-22,28-20)10-27-20/h1-6,8,16-18,22-26H,7,9-10H2/t16-,17-,18+,19-,20-/m0/s1
InChIKey
UHORDSFKUFJGMW-KNJMJIDISA-N
Compound name
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

408.0976 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.10488 189.9
[M+Na]+ 431.08682 198.4
[M-H]- 407.09032 194.9
[M+NH4]+ 426.13142 203.2
[M+K]+ 447.06076 194.8
[M+H-H2O]+ 391.09486 185.5
[M+HCOO]- 453.09580 195.5
[M+CH3COO]- 467.11145 198.9
[M+Na-2H]- 429.07227 193.1
[M]+ 408.09705 193.0
[M]- 408.09815 193.0
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.