CID 11305050

(2r,4ar,6s,7s,8r,8ar)-6-benzyl-2-(4-chlorophenyl)-7,8-diethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

Structural Information

Molecular Formula
C24H29ClO5
SMILES
CCO[C@H]1[C@@H](O[C@@H]2CO[C@H](O[C@H]2[C@@H]1OCC)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C24H29ClO5/c1-3-26-21-19(14-16-8-6-5-7-9-16)29-20-15-28-24(17-10-12-18(25)13-11-17)30-22(20)23(21)27-4-2/h5-13,19-24H,3-4,14-15H2,1-2H3/t19-,20+,21-,22+,23+,24+/m0/s1
InChIKey
QHONIQLAJKTYLG-KRQQGRSYSA-N
Compound name
(2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-(4-chlorophenyl)-7,8-diethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

432.17035 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.17763 207.6
[M+Na]+ 455.15957 212.6
[M-H]- 431.16307 218.5
[M+NH4]+ 450.20417 214.7
[M+K]+ 471.13351 211.3
[M+H-H2O]+ 415.16761 197.7
[M+HCOO]- 477.16855 215.7
[M+CH3COO]- 491.18420 215.8
[M+Na-2H]- 453.14502 208.3
[M]+ 432.16980 212.1
[M]- 432.17090 212.1
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