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
3
Annotation Hits

2
References

160
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 186.6
[M+Na]+ 403.09188 193.5
[M-H]- 379.09538 191.0
[M+NH4]+ 398.13648 195.0
[M+K]+ 419.06582 188.4
[M+H-H2O]+ 363.09992 179.8
[M+HCOO]- 425.10086 194.4
[M+CH3COO]- 439.11651 208.4
[M+Na-2H]- 401.07733 185.1
[M]+ 380.10211 186.2
[M]- 380.10321 186.2
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.