CID 65769

Clobenoside

Structural Information

Molecular Formula
C25H32Cl2O6
SMILES
CCCO[C@@H]1[C@H](C(O[C@@H]1[C@@H](COCC2=CC=C(C=C2)Cl)OCC3=CC=C(C=C3)Cl)OCC)O
InChI
InChI=1S/C25H32Cl2O6/c1-3-13-31-24-22(28)25(30-4-2)33-23(24)21(32-15-18-7-11-20(27)12-8-18)16-29-14-17-5-9-19(26)10-6-17/h5-12,21-25,28H,3-4,13-16H2,1-2H3/t21-,22-,23-,24-,25?/m1/s1
InChIKey
UOYOWSGCMGEQHC-MSEXXDKFSA-N
Compound name
(3R,4R,5R)-5-[(1R)-1,2-bis[(4-chlorophenyl)methoxy]ethyl]-2-ethoxy-4-propoxyoxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

117
Patents

498.1576 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.16488 218.1
[M+Na]+ 521.14682 223.3
[M-H]- 497.15032 225.8
[M+NH4]+ 516.19142 226.3
[M+K]+ 537.12076 218.9
[M+H-H2O]+ 481.15486 210.4
[M+HCOO]- 543.15580 226.1
[M+CH3COO]- 557.17145 234.9
[M+Na-2H]- 519.13227 213.3
[M]+ 498.15705 228.7
[M]- 498.15815 228.7
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.