CID 131752563

[4,8'':4'',8''''-terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol

Structural Information

Molecular Formula
C45H38O16
SMILES
C1=CC(=CC=C1C2C(C(C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(C(C(O5)C6=CC=C(C=C6)O)O)C7=C8C(=C(C=C7O)O)C(C(C(O8)C9=CC=C(C=C9)O)O)O)O)O
InChI
InChI=1S/C45H38O16/c46-20-7-1-17(2-8-20)41-38(56)35(30-24(50)13-23(49)14-29(30)59-41)31-25(51)15-26(52)32-36(39(57)42(60-44(31)32)18-3-9-21(47)10-4-18)33-27(53)16-28(54)34-37(55)40(58)43(61-45(33)34)19-5-11-22(48)12-6-19/h1-16,35-43,46-58H
InChIKey
PXMVHFKJSCHILV-UHFFFAOYSA-N
Compound name
2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.216 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.22328 266.7
[M+Na]+ 857.20522 276.5
[M-H]- 833.20872 266.7
[M+NH4]+ 852.24982 271.6
[M+K]+ 873.17916 270.0
[M+H-H2O]+ 817.21326 259.7
[M+HCOO]- 879.21420 272.7
[M+CH3COO]- 893.22985 275.7
[M+Na-2H]- 855.19067 292.3
[M]+ 834.21545 293.4
[M]- 834.21655 293.4
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.