CID 127048648

Chembl3814852

Structural Information

Molecular Formula
C41H44O13
SMILES
COC1=C(C=CC(=C1)CCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O[C@H](COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)[C@H](C4=CC(=C(C=C4)O)OC)OC
InChI
InChI=1S/C41H44O13/c1-47-34-21-27(8-14-30(34)42)11-18-39(45)52-20-6-7-26-10-17-33(37(23-26)50-4)54-38(41(51-5)29-13-16-32(44)36(24-29)49-3)25-53-40(46)19-12-28-9-15-31(43)35(22-28)48-2/h8-19,21-24,38,41-44H,6-7,20,25H2,1-5H3/b18-11+,19-12+/t38-,41+/m1/s1
InChIKey
SSJVMCZUBFKGHD-BCHPQTRHSA-N
Compound name
3-[4-[(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-1-methoxypropan-2-yl]oxy-3-methoxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

744.2782 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.28548 273.7
[M+Na]+ 767.26742 271.5
[M-H]- 743.27092 280.5
[M+NH4]+ 762.31202 266.2
[M+K]+ 783.24136 273.2
[M+H-H2O]+ 727.27546 258.9
[M+HCOO]- 789.27640 284.4
[M+CH3COO]- 803.29205 281.8
[M+Na-2H]- 765.25287 264.2
[M]+ 744.27765 285.7
[M]- 744.27875 285.7
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