CID 56843247

Synjardyxr

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
4
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]+ 451.15181 205.5
[M+Na]+ 473.13375 210.5
[M-H]- 449.13725 215.5
[M+NH4]+ 468.17835 212.2
[M+K]+ 489.10769 207.8
[M+H-H2O]+ 433.14179 197.9
[M+HCOO]- 495.14273 213.3
[M+CH3COO]- 509.15838 223.6
[M+Na-2H]- 471.11920 201.4
[M]+ 450.14398 207.5
[M]- 450.14508 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.