CID 44629196

1019659-87-0

Structural Information

Molecular Formula
C21H18Cl2O7
SMILES
CC(=O)O[C@H]1C[C@@H]([C@H](O1)COC(=O)C2=CC=C(C=C2)Cl)OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H18Cl2O7/c1-12(24)28-19-10-17(30-21(26)14-4-8-16(23)9-5-14)18(29-19)11-27-20(25)13-2-6-15(22)7-3-13/h2-9,17-19H,10-11H2,1H3/t17-,18+,19+/m0/s1
InChIKey
XHRJNOXRTTZFEQ-IPMKNSEASA-N
Compound name
[(2R,3S,5S)-5-acetyloxy-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.04297 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.05025 199.0
[M+Na]+ 475.03219 206.0
[M-H]- 451.03569 209.2
[M+NH4]+ 470.07679 209.4
[M+K]+ 491.00613 203.3
[M+H-H2O]+ 435.04023 192.5
[M+HCOO]- 497.04117 209.0
[M+CH3COO]- 511.05682 224.8
[M+Na-2H]- 473.01764 195.6
[M]+ 452.04242 207.9
[M]- 452.04352 207.9
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.