PubChemLite - Malibotal a (C28H20O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1[C@@H]2[C@@H](C3=C4C(=CC(=C3)O)OC(=C4C5=C2C(=CC(=C5)O)O)C6=CC=C(C=C6)O)O)O

InChI

InChI=1S/C28H20O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,27,29-34H/t23-,27+/m0/s1

InChIKey

GCOPXRXOORFRHV-WNCULLNHSA-N

Compound name

(8S,9S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10(17),11,13-heptaene-4,6,9,12-tetrol

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]+	469.12818	215.4
[M+Na]+	491.11012	224.3
[M-H]-	467.11362	224.3
[M+NH4]+	486.15472	223.6
[M+K]+	507.08406	224.9
[M+H-H2O]+	451.11816	210.4
[M+HCOO]-	513.11910	226.7
[M+CH3COO]-	527.13475	223.3
[M+Na-2H]-	489.09557	215.9
[M]+	468.12035	216.9
[M]-	468.12145	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.12818

215.4

[M+Na]+

491.11012

224.3

[M-H]-

467.11362

224.3

[M+NH4]+

486.15472

223.6

[M+K]+

507.08406

224.9

[M+H-H2O]+

451.11816

210.4

[M+HCOO]-

513.11910

226.7

[M+CH3COO]-

527.13475

223.3

[M+Na-2H]-

489.09557

215.9

[M]+

468.12035

216.9

[M]-

468.12145

216.9

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

Malibotal a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe