PubChemLite - Mulberrofuran m (C34H22O10)

Structural Information

Molecular Formula

SMILES

CC12CC(C3=C(O1)C=C(C=C3)O)C4=C(C2=O)C5=C(O4)C=C(C=C5OC(=O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O

InChI

InChI=1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-13,22,35-38H,14H2,1H3

InChIKey

UCGIUWUATGREEP-UHFFFAOYSA-N

Compound name

[16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.02,10.04,9.014,19]icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl] 2,4-dihydroxybenzoate

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]+	591.12858	237.0
[M+Na]+	613.11052	253.4
[M+NH4]+	608.15512	244.2
[M+K]+	629.08446	249.1
[M-H]-	589.11402	245.8
[M+Na-2H]-	611.09597	237.9
[M]+	590.12075	242.3
[M]-	590.12185	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.12858

237.0

[M+Na]+

613.11052

253.4

[M+NH4]+

608.15512

244.2

[M+K]+

629.08446

249.1

[M-H]-

589.11402

245.8

[M+Na-2H]-

611.09597

237.9

[M]+

590.12075

242.3

[M]-

590.12185

242.3

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

Mulberrofuran m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe