CID 72941604

Chj 1

Structural Information

Molecular Formula
C21H22Cl2O6
SMILES
C[C@]1([C@H]2[C@H](COC(O2)C3=CC=C(C=C3)Cl)OC(O1)C4=CC=C(C=C4)Cl)[C@@H](CO)O
InChI
InChI=1S/C21H22Cl2O6/c1-21(17(25)10-24)18-16(27-20(29-21)13-4-8-15(23)9-5-13)11-26-19(28-18)12-2-6-14(22)7-3-12/h2-9,16-20,24-25H,10-11H2,1H3/t16-,17+,18+,19?,20?,21+/m0/s1
InChIKey
YULFFYZCWUUTNC-YWPNNVDBSA-N
Compound name
(1R)-1-[(4R,4aR,8aS)-2,6-bis(4-chlorophenyl)-4-methyl-8,8a-dihydro-4aH-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

251
Patents

440.07935 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.08663 200.0
[M+Na]+ 463.06857 214.9
[M+NH4]+ 458.11317 208.5
[M+K]+ 479.04251 206.9
[M-H]- 439.07207 209.8
[M+Na-2H]- 461.05402 204.8
[M]+ 440.07880 205.9
[M]- 440.07990 205.9
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

patents stripe