CID 75239969

5-hydroxy-1,7-bis[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one

Structural Information

Molecular Formula
C45H60O26
SMILES
COC1=C(C=CC(=C1)C=CC(=CC(=O)C=CC2=CC(=C(C=C2)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)OC)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O
InChI
InChI=1S/C45H60O26/c1-62-24-11-18(5-9-22(24)66-44-40(60)36(56)32(52)28(70-44)16-64-42-38(58)34(54)30(50)26(14-46)68-42)3-7-20(48)13-21(49)8-4-19-6-10-23(25(12-19)63-2)67-45-41(61)37(57)33(53)29(71-45)17-65-43-39(59)35(55)31(51)27(15-47)69-43/h3-13,26-48,50-61H,14-17H2,1-2H3
InChIKey
QQCCVSOGYVAKGY-UHFFFAOYSA-N
Compound name
5-hydroxy-1,7-bis[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1016.3373 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.3446 299.9
[M+Na]+ 1039.3265 301.0
[M-H]- 1015.3300 299.1
[M+NH4]+ 1034.3711 300.9
[M+K]+ 1055.3005 297.5
[M+H-H2O]+ 999.33456 295.9
[M+HCOO]- 1061.3355 301.4
[M+CH3COO]- 1075.3512 303.8
[M+Na-2H]- 1037.3120 328.7
[M]+ 1016.3368 304.8
[M]- 1016.3378 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.