CID 54677717

3,3-(benzylidene)bis(4-hydroxyisopimpinellin)

Structural Information

Molecular Formula
C33H24O12
SMILES
COC1=C2C(=C(C(=O)OC2=C(C3=C1C=CO3)OC)C(C4=CC=CC=C4)C5=C(C6=C(C7=C(C(=C6OC5=O)OC)OC=C7)OC)O)O
InChI
InChI=1S/C33H24O12/c1-38-24-15-10-12-42-26(15)30(40-3)28-20(24)22(34)18(32(36)44-28)17(14-8-6-5-7-9-14)19-23(35)21-25(39-2)16-11-13-43-27(16)31(41-4)29(21)45-33(19)37/h5-13,17,34-35H,1-4H3
InChIKey
GAHPGOUTQPREJE-UHFFFAOYSA-N
Compound name
5-hydroxy-6-[(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)-phenylmethyl]-4,9-dimethoxyfuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.1268 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.13408 242.1
[M+Na]+ 635.11602 253.9
[M-H]- 611.11952 259.2
[M+NH4]+ 630.16062 244.9
[M+K]+ 651.08996 258.7
[M+H-H2O]+ 595.12406 233.9
[M+HCOO]- 657.12500 257.5
[M+CH3COO]- 671.14065 251.5
[M+Na-2H]- 633.10147 242.5
[M]+ 612.12625 262.4
[M]- 612.12735 262.4
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

No patent data available for this compound.