CID 52931638

3489db65zm

Structural Information

Molecular Formula
C22H25ClO8
SMILES
CCOC1=CC=C(C=C1)[C@H](C2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O)Cl)O
InChI
InChI=1S/C22H25ClO8/c1-2-29-14-6-3-12(4-7-14)17(25)15-9-13(5-8-16(15)23)22-20(28)18(26)19(27)21(10-24,31-22)11-30-22/h3-9,17-20,24-28H,2,10-11H2,1H3/t17-,18+,19+,20-,21+,22+/m1/s1
InChIKey
XLJINMDXOSTAIJ-HQZKGGBDSA-N
Compound name
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(R)-(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

452.1238 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.13108 200.3
[M+Na]+ 475.11302 207.0
[M-H]- 451.11652 204.8
[M+NH4]+ 470.15762 211.4
[M+K]+ 491.08696 204.8
[M+H-H2O]+ 435.12106 195.8
[M+HCOO]- 497.12200 204.3
[M+CH3COO]- 511.13765 220.4
[M+Na-2H]- 473.09847 201.9
[M]+ 452.12325 204.9
[M]- 452.12435 204.9
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.