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]+ 621.175576 254.1
[M+Na]+ 643.157518 264.1
[M-H]- 619.161024 262.8
[M+NH4]+ 638.202123 254.8
[M+K]+ 659.131458 263.1
[M+H-H2O]+ 603.165560 239.7
[M+HCOO]- 665.166501 259.1
[M+CH3COO]- 679.182151 258.6
[M+Na-2H]- 641.142966 254.9
[M]+ 620.16775142 260.7
[M]- 620.16884858 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.