CID 438263

Nsc629721

Structural Information

Molecular Formula
C30H22O9
SMILES
CC1=CC2=C(C(=C1)O)C(=O)OC2C34CC5=CC(=C6C(=C5C3C=CC(C4O)O)C(=O)C7=C(C6=O)C(=CC=C7)O)O
InChI
InChI=1S/C30H22O9/c1-11-7-14-22(18(33)8-11)29(38)39-28(14)30-10-12-9-19(34)23-24(20(12)15(30)5-6-17(32)27(30)37)25(35)13-3-2-4-16(31)21(13)26(23)36/h2-9,15,17,27-28,31-34,37H,10H2,1H3
InChIKey
FWHRHQWEGRLEBF-UHFFFAOYSA-N
Compound name
4,6,9,10-tetrahydroxy-8a-(4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl)-8,9,10,12a-tetrahydroindeno[1,2-a]anthracene-5,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.1264 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.13368 219.0
[M+Na]+ 549.11562 228.1
[M-H]- 525.11912 226.0
[M+NH4]+ 544.16022 230.5
[M+K]+ 565.08956 224.0
[M+H-H2O]+ 509.12366 213.3
[M+HCOO]- 571.12460 223.7
[M+CH3COO]- 585.14025 225.9
[M+Na-2H]- 547.10107 216.5
[M]+ 526.12585 221.7
[M]- 526.12695 221.7
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.