CID 72549441

Schembl16362159

Structural Information

Molecular Formula
C34H24O9
SMILES
CC12C=C3C(=C(OC4=CC(=CC(=C43)O)C5=CC6=C(O5)C=C(C=C6)O)C7=C(C=C(C=C7)O)O)C(C1O)C8=C(O2)C=C(C=C8)O
InChI
InChI=1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3
InChIKey
MINVTMPFZNRNNP-UHFFFAOYSA-N
Compound name
3-(2,4-dihydroxyphenyl)-7-(6-hydroxy-1-benzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,5,7,9,11,15(20),16,18-octaene-9,17,21-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

576.142 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.14928 240.3
[M+Na]+ 599.13122 257.9
[M+NH4]+ 594.17582 248.1
[M+K]+ 615.10516 250.5
[M-H]- 575.13472 250.0
[M+Na-2H]- 597.11667 241.3
[M]+ 576.14145 246.1
[M]- 576.14255 246.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe