CID 131752494

3-[(e)-2-[1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one

Structural Information

Molecular Formula
C36H28O10
SMILES
CC1=CC(C(CC1)(C)/C=C/C2=CC(=C3C(=C2O)OC4=C(C3=O)C=CC=C4O)O)C5=CC(=C6C(=C5O)OC7=C(C6=O)C=CC=C7O)O
InChI
InChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+
InChIKey
XYRCPMXSIHHGSO-ZRDIBKRKSA-N
Compound name
3-[(E)-2-[1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.1683 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.17558 254.1
[M+Na]+ 643.15752 264.1
[M-H]- 619.16102 262.8
[M+NH4]+ 638.20212 254.8
[M+K]+ 659.13146 263.1
[M+H-H2O]+ 603.16556 239.7
[M+HCOO]- 665.16650 259.1
[M+CH3COO]- 679.18215 258.6
[M+Na-2H]- 641.14297 254.9
[M]+ 620.16775 260.7
[M]- 620.16885 260.7
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.