CID 3086134

(1r)-1-[(2r,4s,4ar,6s,8ar)-2,6-bis(4-methylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

Structural Information

Molecular Formula
C22H26O6
SMILES
CC1=CC=C(C=C1)[C@H]2OC[C@@H]3[C@@H](O2)[C@@H](O[C@@H](O3)C4=CC=C(C=C4)C)[C@@H](CO)O
InChI
InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)21-25-12-18-20(28-21)19(17(24)11-23)27-22(26-18)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3/t17-,18-,19+,20-,21+,22-/m1/s1
InChIKey
LQAFKEDMOAMGAK-OVQJPPBNSA-N
Compound name
(1R)-1-[(2R,4S,4aR,6S,8aR)-2,6-bis(4-methylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

774
Patents

386.17294 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18022 193.3
[M+Na]+ 409.16216 206.7
[M+NH4]+ 404.20676 199.9
[M+K]+ 425.13610 201.8
[M-H]- 385.16566 203.6
[M+Na-2H]- 407.14761 196.3
[M]+ 386.17239 198.3
[M]- 386.17349 198.3
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