CID 10963703

183901-63-5

Structural Information

Molecular Formula
C36H28Cl3NO10
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC(=N)C(Cl)(Cl)Cl)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C36H28Cl3NO10/c37-36(38,39)35(40)50-34-29(49-33(44)25-19-11-4-12-20-25)28(48-32(43)24-17-9-3-10-18-24)27(47-31(42)23-15-7-2-8-16-23)26(46-34)21-45-30(41)22-13-5-1-6-14-22/h1-20,26-29,34,40H,21H2/t26-,27-,28+,29+,34-/m1/s1
InChIKey
KTHFOWIANASXOK-LSPAEZJRSA-N
Compound name
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

39
Patents

739.0779 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.08518 256.4
[M+Na]+ 762.06712 268.5
[M+NH4]+ 757.11172 258.6
[M+K]+ 778.04106 262.8
[M-H]- 738.07062 263.1
[M+Na-2H]- 760.05257 263.6
[M]+ 739.07735 260.6
[M]- 739.07845 260.6
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