CID 44580555

864070-37-1

Structural Information

Molecular Formula
C19H21ClO6
SMILES
C1=CC(=CC=C1CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)O
InChI
InChI=1S/C19H21ClO6/c20-14-6-3-11(8-12(14)7-10-1-4-13(22)5-2-10)19-18(25)17(24)16(23)15(9-21)26-19/h1-6,8,15-19,21-25H,7,9H2/t15-,16-,17+,18-,19+/m1/s1
InChIKey
ODQAIMBPQWETBE-FQBWVUSXSA-N
Compound name
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

138
Patents

380.10266 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.10994 187.6
[M+Na]+ 403.09188 200.8
[M+NH4]+ 398.13648 193.4
[M+K]+ 419.06582 195.5
[M-H]- 379.09538 192.1
[M+Na-2H]- 401.07733 191.7
[M]+ 380.10211 190.9
[M]- 380.10321 190.9
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