PubChemLite - Diellagilactone (C28H10O16)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	603.00418	225.5
[M+Na]+	624.98612	233.1
[M-H]-	600.98962	225.2
[M+NH4]+	620.03072	230.2
[M+K]+	640.96006	228.5
[M+H-H2O]+	584.99416	227.0
[M+HCOO]-	646.99510	232.4
[M+CH3COO]-	661.01075	236.4
[M+Na-2H]-	622.97157	245.2
[M]+	601.99635	250.9
[M]-	601.99745	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.00418

225.5

[M+Na]+

624.98612

233.1

[M-H]-

600.98962

225.2

[M+NH4]+

620.03072

230.2

[M+K]+

640.96006

228.5

[M+H-H2O]+

584.99416

227.0

[M+HCOO]-

646.99510

232.4

[M+CH3COO]-

661.01075

236.4

[M+Na-2H]-

622.97157

245.2

[M]+

601.99635

250.9

[M]-

601.99745

250.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Diellagilactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe