CID 67114072

Afv3y5jf4s

Structural Information

Molecular Formula
C23H27ClO8
SMILES
C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)C4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)Cl
InChI
InChI=1S/C23H27ClO8/c24-18-6-3-15(23(29)22(28)21(27)20(26)19(11-25)32-23)10-14(18)9-13-1-4-16(5-2-13)31-17-7-8-30-12-17/h1-6,10,17,19-22,25-29H,7-9,11-12H2/t17-,19+,20+,21-,22+,23?/m0/s1
InChIKey
YZGOOQZXQOPQNT-RQPXCORLSA-N
Compound name
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

466.13943 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.14671 206.2
[M+Na]+ 489.12865 211.1
[M-H]- 465.13215 214.0
[M+NH4]+ 484.17325 212.8
[M+K]+ 505.10259 208.3
[M+H-H2O]+ 449.13669 199.7
[M+HCOO]- 511.13763 211.2
[M+CH3COO]- 525.15328 221.9
[M+Na-2H]- 487.11410 203.4
[M]+ 466.13888 206.8
[M]- 466.13998 206.8
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.