CID 131752354

Diellagilactone

Structural Information

Molecular Formula
C28H10O16
SMILES
C1=C2C3=C(C(=C1O)O)OC(=O)C4=C3C(=C(C(=C4C5=C(C(=C6C7=C5C(=O)OC8=C7C(=CC(=C8O)O)C(=O)O6)O)O)O)O)OC2=O
InChI
InChI=1S/C28H10O16/c29-5-1-3-7-11-13(27(39)43-21(7)15(5)31)9(17(33)19(35)23(11)41-25(3)37)10-14-12-8-4(26(38)42-24(12)20(36)18(10)34)2-6(30)16(32)22(8)44-28(14)40/h1-2,29-36H
InChIKey
UFZXXHKUASPQQT-UHFFFAOYSA-N
Compound name
6,7,13,14-tetrahydroxy-5-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

601.9969 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.00418 224.0
[M+Na]+ 624.98612 227.4
[M+NH4]+ 620.03072 226.0
[M+K]+ 640.96006 235.9
[M-H]- 600.98962 221.9
[M+Na-2H]- 622.97157 244.2
[M]+ 601.99635 224.1
[M]- 601.99745 224.1
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