CID 12806354

5991-01-5

Structural Information

Molecular Formula
C26H21ClO7
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H](C(O2)Cl)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C26H21ClO7/c27-23-22(34-26(30)19-14-8-3-9-15-19)21(33-25(29)18-12-6-2-7-13-18)20(32-23)16-31-24(28)17-10-4-1-5-11-17/h1-15,20-23H,16H2/t20-,21-,22-,23?/m1/s1
InChIKey
RNPJWTDNQMCUHP-YRNFEDNZSA-N
Compound name
[(2R,3R,4R)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

480.0976 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.104876 211.6
[M+Na]+ 503.086818 215.9
[M-H]- 479.090324 224.5
[M+NH4]+ 498.131423 219.0
[M+K]+ 519.060758 213.5
[M+H-H2O]+ 463.094860 202.1
[M+HCOO]- 525.095801 225.7
[M+CH3COO]- 539.111451 230.5
[M+Na-2H]- 501.072266 208.5
[M]+ 480.09705142 217.5
[M]- 480.09814858 217.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe