PubChemLite - Mulberrofuran k (C39H32O8)

Structural Information

Molecular Formula

SMILES

CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(C)C

InChI

InChI=1S/C39H32O8/c1-19-12-26-24-7-6-23(41)18-33(24)45-39(28-8-9-29(42)25-10-11-38(2,3)47-37(25)28)36(26)27(13-19)35-30(43)14-21(16-34(35)46-39)31-15-20-4-5-22(40)17-32(20)44-31/h4-11,13-18,26-27,36,40-43H,12H2,1-3H3

InChIKey

GOBAQYCCUYZMJY-UHFFFAOYSA-N

Compound name

17-(6-hydroxy-1-benzofuran-2-yl)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol

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]+	629.21698	247.0
[M+Na]+	651.19892	255.3
[M-H]-	627.20242	258.6
[M+NH4]+	646.24352	251.2
[M+K]+	667.17286	255.4
[M+H-H2O]+	611.20696	232.0
[M+HCOO]-	673.20790	246.2
[M+CH3COO]-	687.22355	251.4
[M+Na-2H]-	649.18437	246.9
[M]+	628.20915	251.9
[M]-	628.21025	251.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.21698

247.0

[M+Na]+

651.19892

255.3

[M-H]-

627.20242

258.6

[M+NH4]+

646.24352

251.2

[M+K]+

667.17286

255.4

[M+H-H2O]+

611.20696

232.0

[M+HCOO]-

673.20790

246.2

[M+CH3COO]-

687.22355

251.4

[M+Na-2H]-

649.18437

246.9

[M]+

628.20915

251.9

[M]-

628.21025

251.9

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

Mulberrofuran k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe