CID 71590923

[(1r,3r)-3-acetoxy-5-(3,4,5-trimethoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)ethyl]pentyl] acetate

Structural Information

Molecular Formula
C29H40O10
SMILES
CC(=O)O[C@H](CCC1=CC(=C(C(=C1)OC)OC)OC)C[C@@H](CCC2=CC(=C(C(=C2)OC)OC)OC)OC(=O)C
InChI
InChI=1S/C29H40O10/c1-18(30)38-22(11-9-20-13-24(32-3)28(36-7)25(14-20)33-4)17-23(39-19(2)31)12-10-21-15-26(34-5)29(37-8)27(16-21)35-6/h13-16,22-23H,9-12,17H2,1-8H3/t22-,23-/m1/s1
InChIKey
CGTJVLRFIFOYEN-DHIUTWEWSA-N
Compound name
[(3R,5R)-5-acetyloxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.26215 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.26943 229.7
[M+Na]+ 571.25137 232.6
[M-H]- 547.25487 235.4
[M+NH4]+ 566.29597 234.4
[M+K]+ 587.22531 234.5
[M+H-H2O]+ 531.25941 219.2
[M+HCOO]- 593.26035 246.9
[M+CH3COO]- 607.27600 254.6
[M+Na-2H]- 569.23682 222.6
[M]+ 548.26160 246.5
[M]- 548.26270 246.5
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

No patent data available for this compound.