PubChemLite - Mulberrofuran g (C34H26O8)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O

InChI

InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1

InChIKey

MJJWBJFYYRAYKU-OPKNDJPNSA-N

Compound name

(1S,9R,13R,21S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-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]+	563.17008	230.4
[M+Na]+	585.15202	238.4
[M-H]-	561.15552	240.3
[M+NH4]+	580.19662	235.5
[M+K]+	601.12596	237.1
[M+H-H2O]+	545.16006	218.7
[M+HCOO]-	607.16100	233.2
[M+CH3COO]-	621.17665	236.0
[M+Na-2H]-	583.13747	231.7
[M]+	562.16225	234.3
[M]-	562.16335	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.17008

230.4

[M+Na]+

585.15202

238.4

[M-H]-

561.15552

240.3

[M+NH4]+

580.19662

235.5

[M+K]+

601.12596

237.1

[M+H-H2O]+

545.16006

218.7

[M+HCOO]-

607.16100

233.2

[M+CH3COO]-

621.17665

236.0

[M+Na-2H]-

583.13747

231.7

[M]+

562.16225

234.3

[M]-

562.16335

234.3

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

Mulberrofuran g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe