CID 56843247

Synjardy xr

Structural Information

Molecular Formula
C23H27ClO7
SMILES
CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)O[C@H]4CCOC4)O)O)O
InChI
InChI=1S/C23H27ClO7/c1-28-23-21(27)19(25)20(26)22(31-23)14-4-7-18(24)15(11-14)10-13-2-5-16(6-3-13)30-17-8-9-29-12-17/h2-7,11,17,19-23,25-27H,8-10,12H2,1H3/t17-,19+,20+,21-,22-,23-/m0/s1
InChIKey
SUXVCWLPMZFCBT-OESRZTOOSA-N
Compound name
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

450.14453 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.151806 205.5
[M+Na]+ 473.133748 210.5
[M-H]- 449.137254 215.5
[M+NH4]+ 468.178353 212.2
[M+K]+ 489.107688 207.8
[M+H-H2O]+ 433.141790 197.9
[M+HCOO]- 495.142731 213.3
[M+CH3COO]- 509.158381 223.6
[M+Na-2H]- 471.119196 201.4
[M]+ 450.14398142 207.5
[M]- 450.14507858 207.5
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.