CID 16681402

Ardimerin digallate

Structural Information

Molecular Formula
C42H40O26
SMILES
COC1=C(C2=C(C=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C(=O)OC5=C(C=C(C(=C5O)OC)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)C(=O)O2)O
InChI
InChI=1S/C42H40O26/c1-61-33-13(35-29(53)27(51)25(49)21(65-35)9-63-39(57)11-3-17(43)23(47)18(44)4-11)7-15-37(31(33)55)67-42(60)16-8-14(34(62-2)32(56)38(16)68-41(15)59)36-30(54)28(52)26(50)22(66-36)10-64-40(58)12-5-19(45)24(48)20(46)6-12/h3-8,21-22,25-30,35-36,43-56H,9-10H2,1-2H3/t21-,22-,25-,26-,27+,28+,29-,30-,35+,36+/m1/s1
InChIKey
DXKGWDISVOGUDQ-XHWFIBSOSA-N
Compound name
[(2R,3S,4R,5R,6S)-6-[4,10-dihydroxy-3,9-dimethoxy-6,12-dioxo-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]benzo[c][1,5]benzodioxocin-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

960.1808 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.18808 286.0
[M+Na]+ 983.17002 288.2
[M-H]- 959.17352 286.9
[M+NH4]+ 978.21462 287.5
[M+K]+ 999.14396 285.5
[M+H-H2O]+ 943.17806 284.7
[M+HCOO]- 1005.1790 288.2
[M+CH3COO]- 1019.1947 289.6
[M+Na-2H]- 981.15547 299.1
[M]+ 960.18025 292.6
[M]- 960.18135 292.6
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.