CID 5747698

200625-47-4

Structural Information

Molecular Formula
C44H48O18
SMILES
C[C@@H]1[C@H](CC[C@@H](O1)O[C@@H]2C(=O)C(=C([C@@]3([C@]2(CC4=C(C5=C(C(=O)C=C(C5=O)OC)C(=C4C3=O)O)C)O)O)O)C(=O)C)O[C@H]6C[C@@]([C@@H]([C@@H](O6)C)OC(=O)C7=C(C=CC(=C7O)C)C)(C)O
InChI
InChI=1S/C44H48O18/c1-16-9-10-17(2)33(47)28(16)41(53)62-39-21(6)59-27(15-42(39,7)54)60-24-11-12-26(58-20(24)5)61-40-36(50)30(19(4)45)37(51)44(56)38(52)31-22(14-43(40,44)55)18(3)29-32(35(31)49)23(46)13-25(57-8)34(29)48/h9-10,13,20-21,24,26-27,39-40,47,49,51,54-56H,11-12,14-15H2,1-8H3/t20-,21+,24+,26+,27+,39-,40-,42-,43-,44-/m1/s1
InChIKey
IFCBPTPGDINHLK-VSYKUZCLSA-N
Compound name
[(2S,3R,4R,6S)-6-[(2R,3S,6S)-6-[[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-hydroxy-3,6-dimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

864.28406 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.29134 277.1
[M+Na]+ 887.27328 276.4
[M+NH4]+ 882.31788 277.4
[M+K]+ 903.24722 283.7
[M-H]- 863.27678 272.1
[M+Na-2H]- 885.25873 299.2
[M]+ 864.28351 275.9
[M]- 864.28461 275.9
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

patents stripe