CID 129908948

9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3h-benzo[f]isobenzofuran-1-one

Structural Information

Molecular Formula
C27H26O11
SMILES
C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)O)O)O
InChI
InChI=1S/C27H26O11/c1-11-22(28)23(29)24(30)27(37-11)38-25-14-8-18(33-3)17(32-2)7-13(14)20(21-15(25)9-34-26(21)31)12-4-5-16-19(6-12)36-10-35-16/h4-8,11,22-24,27-30H,9-10H2,1-3H3/t11-,22-,23+,24-,27?/m1/s1
InChIKey
NLWUWPJUIJTHAN-AOFWZXPXSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

526.1475 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.15478 218.3
[M+Na]+ 549.13672 225.1
[M-H]- 525.14022 230.5
[M+NH4]+ 544.18132 223.2
[M+K]+ 565.11066 227.8
[M+H-H2O]+ 509.14476 213.2
[M+HCOO]- 571.14570 225.6
[M+CH3COO]- 585.16135 226.3
[M+Na-2H]- 547.12217 215.5
[M]+ 526.14695 226.8
[M]- 526.14805 226.8
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

patents stripe