CID 44423020

Ardimerin

Structural Information

Molecular Formula
C28H32O18
SMILES
COC1=C(C2=C(C=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC4=C(C=C(C(=C4O)OC)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O2)O
InChI
InChI=1S/C28H32O18/c1-41-21-7(23-17(35)15(33)13(31)11(5-29)43-23)3-9-25(19(21)37)45-28(40)10-4-8(22(42-2)20(38)26(10)46-27(9)39)24-18(36)16(34)14(32)12(6-30)44-24/h3-4,11-18,23-24,29-38H,5-6H2,1-2H3/t11-,12-,13-,14-,15+,16+,17-,18-,23+,24+/m1/s1
InChIKey
ORAUCQAGCNPIAZ-BQGIUCMVSA-N
Compound name
4,10-dihydroxy-3,9-dimethoxy-2,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzo[c][1,5]benzodioxocine-6,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.1589 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.16618 263.9
[M+Na]+ 679.14812 264.8
[M-H]- 655.15162 261.8
[M+NH4]+ 674.19272 264.4
[M+K]+ 695.12206 263.9
[M+H-H2O]+ 639.15616 262.4
[M+HCOO]- 701.15710 265.5
[M+CH3COO]- 715.17275 267.6
[M+Na-2H]- 677.13357 275.8
[M]+ 656.15835 266.7
[M]- 656.15945 266.7
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.