CID 5274624

Boehmenan

Structural Information

Molecular Formula
C40H40O12
SMILES
COC1=CC(=CC2=C1O[C@H]([C@@H]2COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)CCCOC(=O)/C=C/C5=CC(=C(C=C5)O)OC
InChI
InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,39+/m1/s1
InChIKey
OVFZHMPISOASDF-CIQYAKOOSA-N
Compound name
3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

712.25195 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.25923 269.9
[M+Na]+ 735.24117 271.0
[M-H]- 711.24467 279.7
[M+NH4]+ 730.28577 265.9
[M+K]+ 751.21511 271.2
[M+H-H2O]+ 695.24921 257.6
[M+HCOO]- 757.25015 280.7
[M+CH3COO]- 771.26580 277.5
[M+Na-2H]- 733.22662 261.3
[M]+ 712.25140 281.3
[M]- 712.25250 281.3
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