PubChemLite - Mulberrofuran h (C27H22O6)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@H](CC(=C1)C3=C(C=C(C=C3O)C4=CC5=C(O4)C=C(C=C5)O)O)C6=C(O2)C=C(C=C6)O

InChI

InChI=1S/C27H22O6/c1-27-12-16(20-5-4-19(29)11-25(20)33-27)6-17(13-27)26-21(30)7-15(8-22(26)31)23-9-14-2-3-18(28)10-24(14)32-23/h2-5,7-11,13,16,28-31H,6,12H2,1H3/t16-,27-/m0/s1

InChIKey

ZVTKGVROAGDVCH-OQRWROFFSA-N

Compound name

5-(6-hydroxy-1-benzofuran-2-yl)-2-[(1S,9S)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl]benzene-1,3-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]+	443.14891	205.5
[M+Na]+	465.13085	222.2
[M+NH4]+	460.17545	214.9
[M+K]+	481.10479	214.6
[M-H]-	441.13435	213.8
[M+Na-2H]-	463.11630	210.4
[M]+	442.14108	210.7
[M]-	442.14218	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.14891

205.5

[M+Na]+

465.13085

222.2

[M+NH4]+

460.17545

214.9

[M+K]+

481.10479

214.6

[M-H]-

441.13435

213.8

[M+Na-2H]-

463.11630

210.4

[M]+

442.14108

210.7

[M]-

442.14218

210.7

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

Mulberrofuran h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe