CID 511658

Sch-644343

Structural Information

Molecular Formula
C35H28O17
SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C4C(O3)COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)O)O)C7=CC=CC=C7
InChI
InChI=1S/C35H28O17/c36-16-6-13(7-21-25(16)17(37)10-20(50-21)12-4-2-1-3-5-12)49-35-31(45)30(44)32-22(51-35)11-48-33(46)14-8-18(38)26(40)28(42)23(14)24-15(34(47)52-32)9-19(39)27(41)29(24)43/h1-9,20,22,30-32,35-36,38-45H,10-11H2
InChIKey
SHBQSNYBINOTIL-UHFFFAOYSA-N
Compound name
3,4,5,11,12,21,22,23-octahydroxy-13-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

720.1326 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.13988 268.5
[M+Na]+ 743.12182 273.7
[M-H]- 719.12532 264.6
[M+NH4]+ 738.16642 270.0
[M+K]+ 759.09576 264.2
[M+H-H2O]+ 703.12986 258.4
[M+HCOO]- 765.13080 271.3
[M+CH3COO]- 779.14645 274.4
[M+Na-2H]- 741.10727 287.9
[M]+ 720.13205 283.1
[M]- 720.13315 283.1
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.