CID 475269

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

Structural Information

Molecular Formula
C27H22O17
SMILES
C1C2C(C(C([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C1=O)O)O)O)O)O)O
InChI
InChI=1S/C27H22O17/c28-9-5-14-24(22(38)23(39)27(42-14)44-25(40)6-1-10(29)17(33)11(30)2-6)43-26(41)8-4-13(32)19(35)21(37)16(8)15-7(9)3-12(31)18(34)20(15)36/h1-4,14,22-24,27,29-39H,5H2/t14?,22?,23?,24?,27-/m0/s1
InChIKey
DPRNKDPFIHTCKE-QAMYIBQFSA-N
Compound name
[(13S)-3,4,5,11,12,20,21,22-octahydroxy-8,17-dioxo-9,14-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.0857 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.09298 247.5
[M+Na]+ 641.07492 252.6
[M-H]- 617.07842 243.7
[M+NH4]+ 636.11952 248.5
[M+K]+ 657.04886 241.8
[M+H-H2O]+ 601.08296 234.1
[M+HCOO]- 663.08390 250.2
[M+CH3COO]- 677.09955 254.0
[M+Na-2H]- 639.06037 266.1
[M]+ 618.08515 257.2
[M]- 618.08625 257.2
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.