CID 14047308

4-[(s,s)-2,3-epoxyhexyloxy]phenyl 4-(decyloxy)benzoate

Structural Information

Molecular Formula
C29H40O5
SMILES
CCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OC[C@H]3[C@@H](O3)CCC
InChI
InChI=1S/C29H40O5/c1-3-5-6-7-8-9-10-11-21-31-24-15-13-23(14-16-24)29(30)33-26-19-17-25(18-20-26)32-22-28-27(34-28)12-4-2/h13-20,27-28H,3-12,21-22H2,1-2H3/t27-,28-/m0/s1
InChIKey
SDWUPBPBMWMRLN-NSOVKSMOSA-N
Compound name
[4-[[(2S,3S)-3-propyloxiran-2-yl]methoxy]phenyl] 4-decoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

468.28757 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.29485 216.5
[M+Na]+ 491.27679 229.9
[M+NH4]+ 486.32139 222.5
[M+K]+ 507.25073 222.5
[M-H]- 467.28029 228.7
[M+Na-2H]- 489.26224 224.1
[M]+ 468.28702 223.1
[M]- 468.28812 223.1
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