Cleistanthin b (C27H26O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC

InChI

InChI=1S/C27H26O12/c1-33-16-6-12-13(7-17(16)34-2)25(39-27-24(31)23(30)22(29)19(8-28)38-27)14-9-35-26(32)21(14)20(12)11-3-4-15-18(5-11)37-10-36-15/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1

InChIKey

BJGIWVGXMRUMNA-WBYCZGBQSA-N

Compound name

9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one

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]+	543.149736	219.3
[M+Na]+	565.131678	225.1
[M-H]-	541.135184	230.2
[M+NH4]+	560.176283	222.7
[M+K]+	581.105618	228.2
[M+H-H2O]+	525.139720	214.2
[M+HCOO]-	587.140661	225.2
[M+CH3COO]-	601.156311	226.5
[M+Na-2H]-	563.117126	216.8
[M]+	542.14191142	227.7
[M]-	542.14300858	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.149736

219.3

[M+Na]+

565.131678

225.1

[M-H]-

541.135184

230.2

[M+NH4]+

560.176283

222.7

[M+K]+

581.105618

228.2

[M+H-H2O]+

525.139720

214.2

[M+HCOO]-

587.140661

225.2

[M+CH3COO]-

601.156311

226.5

[M+Na-2H]-

563.117126

216.8

[M]+

542.14191142

227.7

[M]-

542.14300858

227.7

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

Cleistanthin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe