CID 131751581

Dtxsid201098206

Structural Information

Molecular Formula
C46H51NO24
SMILES
COC1=C(C=CC(=C1)C2C3C(C4=CC(=C(C=C24)OC5C(C(C(C(O5)COC(=O)CC6C7=CC=CC=C7NC6=O)O)O)O)O)C(=O)OC8C(C(COC3=O)OC8(CO)OC9C(C(C(C(O9)CO)O)O)O)O)O
InChI
InChI=1S/C46H51NO24/c1-63-24-8-16(6-7-22(24)50)30-19-10-25(66-44-38(58)37(57)34(54)27(68-44)13-64-29(52)11-20-17-4-2-3-5-21(17)47-41(20)60)23(51)9-18(19)31-32(30)42(61)65-14-28-35(55)40(69-43(31)62)46(15-49,70-28)71-45-39(59)36(56)33(53)26(12-48)67-45/h2-10,20,26-28,30-40,44-45,48-51,53-59H,11-15H2,1H3,(H,47,60)
InChIKey
YKJNAQAMDVTTGV-UHFFFAOYSA-N
Compound name
[6-[[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,14,17-trioxatetracyclo[14.2.1.04,12.05,10]nonadeca-5,7,9-trien-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1001.2801 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.2874 296.1
[M+Na]+ 1024.2693 300.2
[M-H]- 1000.2728 295.8
[M+NH4]+ 1019.3139 298.3
[M+K]+ 1040.2433 301.7
[M+H-H2O]+ 984.27736 289.9
[M+HCOO]- 1046.2783 298.6
[M+CH3COO]- 1060.2940 300.9
[M+Na-2H]- 1022.2548 308.9
[M]+ 1001.2796 304.8
[M]- 1001.2806 304.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.