CID 475272

(2s)-8,9,10,11,12,13-hexahydroxy-6,15-dioxo-2,3,4,4a,6,15,16,16a-octahydrodibenzo[f,h]pyrano[3,2-b]oxecine-2,3,4-triyl tris(3,4,5-trihydroxybenzoate)

Structural Information

Molecular Formula
C41H30O25
SMILES
C1C2C(C(C([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C1=O)O)O)O)O)O)O
InChI
InChI=1S/C41H30O25/c42-15-9-24-34(63-40(61)14-8-23(50)31(55)33(57)26(14)25-13(15)7-22(49)30(54)32(25)56)35(64-37(58)10-1-16(43)27(51)17(44)2-10)36(65-38(59)11-3-18(45)28(52)19(46)4-11)41(62-24)66-39(60)12-5-20(47)29(53)21(48)6-12/h1-8,24,34-36,41,43-57H,9H2/t24?,34?,35?,36?,41-/m0/s1
InChIKey
CYIPISXCVJSXDV-ARUAEVMBSA-N
Compound name
[(13S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

922.1076 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.11488 293.9
[M+Na]+ 945.09682 301.0
[M-H]- 921.10032 296.6
[M+NH4]+ 940.14142 297.0
[M+K]+ 961.07076 287.1
[M+H-H2O]+ 905.10486 280.9
[M+HCOO]- 967.10580 297.6
[M+CH3COO]- 981.12145 300.0
[M+Na-2H]- 943.08227 315.7
[M]+ 922.10705 310.9
[M]- 922.10815 310.9
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.