CID 22833394

Schembl9175186

Structural Information

Molecular Formula
C20H20O6
SMILES
C1[C@@H]2[C@@H]([C@@H]3[C@@](O2)(COC(O3)C4=CC=CC=C4)O)OC(O1)C5=CC=CC=C5
InChI
InChI=1S/C20H20O6/c21-20-12-23-19(14-9-5-2-6-10-14)25-17(20)16-15(26-20)11-22-18(24-16)13-7-3-1-4-8-13/h1-10,15-19,21H,11-12H2/t15-,16+,17-,18?,19?,20+/m1/s1
InChIKey
DAZRYUTWPPBZOY-WUFCDUEQSA-N
Compound name
(1S,2R,7S,9R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecan-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

356.12598 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.133256 179.2
[M+Na]+ 379.115198 185.0
[M-H]- 355.118704 191.5
[M+NH4]+ 374.159803 189.3
[M+K]+ 395.089138 187.1
[M+H-H2O]+ 339.123240 172.1
[M+HCOO]- 401.124181 189.2
[M+CH3COO]- 415.139831 189.3
[M+Na-2H]- 377.100646 184.5
[M]+ 356.12543142 179.0
[M]- 356.12652858 179.0
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