CID 71590927

(3r,5r)-1,7-bis(3,4,5-trimethoxyphenyl)heptane-3,5-diol

Structural Information

Molecular Formula
C25H36O8
SMILES
COC1=CC(=CC(=C1OC)OC)CC[C@H](C[C@@H](CCC2=CC(=C(C(=C2)OC)OC)OC)O)O
InChI
InChI=1S/C25H36O8/c1-28-20-11-16(12-21(29-2)24(20)32-5)7-9-18(26)15-19(27)10-8-17-13-22(30-3)25(33-6)23(14-17)31-4/h11-14,18-19,26-27H,7-10,15H2,1-6H3/t18-,19-/m1/s1
InChIKey
ACOSQSKPYYYRMJ-RTBURBONSA-N
Compound name
(3R,5R)-1,7-bis(3,4,5-trimethoxyphenyl)heptane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.24103 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.24831 212.1
[M+Na]+ 487.23025 216.3
[M-H]- 463.23375 215.7
[M+NH4]+ 482.27485 219.3
[M+K]+ 503.20419 215.6
[M+H-H2O]+ 447.23829 202.5
[M+HCOO]- 509.23923 228.9
[M+CH3COO]- 523.25488 235.5
[M+Na-2H]- 485.21570 207.5
[M]+ 464.24048 223.8
[M]- 464.24158 223.8
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.