PubChemLite - Mulberrofuran q (C34H24O10)

Structural Information

Molecular Formula

SMILES

CC12CC(C3=C(O1)C=C(C=C3)O)C45C(C2=O)C6=C(C=C(C=C6OC4(O5)C7=C(C=C(C=C7)O)O)C8=CC9=C(O8)C=C(C=C9)O)O

InChI

InChI=1S/C34H24O10/c1-32-14-22(20-6-4-19(37)13-27(20)42-32)33-30(31(32)40)29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)43-34(33,44-33)21-7-5-17(35)11-23(21)38/h2-13,22,30,35-39H,14H2,1H3

InChIKey

MSVXRBNAPJJEDX-UHFFFAOYSA-N

Compound name

4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,4.02,12.06,11.016,21]docosa-6,8,10,16(21),17,19-hexaen-13-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]+	593.14424	219.6
[M+Na]+	615.12618	231.0
[M-H]-	591.12968	230.6
[M+NH4]+	610.17078	222.8
[M+K]+	631.10012	233.6
[M+H-H2O]+	575.13422	209.2
[M+HCOO]-	637.13516	218.5
[M+CH3COO]-	651.15081	226.0
[M+Na-2H]-	613.11163	241.4
[M]+	592.13641	230.4
[M]-	592.13751	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.14424

219.6

[M+Na]+

615.12618

231.0

[M-H]-

591.12968

230.6

[M+NH4]+

610.17078

222.8

[M+K]+

631.10012

233.6

[M+H-H2O]+

575.13422

209.2

[M+HCOO]-

637.13516

218.5

[M+CH3COO]-

651.15081

226.0

[M+Na-2H]-

613.11163

241.4

[M]+

592.13641

230.4

[M]-

592.13751

230.4

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

Mulberrofuran q

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe