PubChemLite - Aurofusarin (C30H18O12)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)C(=C(C3=O)OC)C4=C(C(=O)C5=CC6=C(C(=O)C=C(O6)C)C(=C5C4=O)O)OC

InChI

InChI=1S/C30H18O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,35-36H,1-4H3

InChIKey

VSWWTKVILIZDGX-UHFFFAOYSA-N

Compound name

5-hydroxy-7-(5-hydroxy-8-methoxy-2-methyl-4,6,9-trioxobenzo[g]chromen-7-yl)-8-methoxy-2-methylbenzo[g]chromene-4,6,9-trione

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]+	571.08711	233.1
[M+Na]+	593.06905	245.7
[M-H]-	569.07255	244.3
[M+NH4]+	588.11365	236.8
[M+K]+	609.04299	247.5
[M+H-H2O]+	553.07709	220.2
[M+HCOO]-	615.07803	244.1
[M+CH3COO]-	629.09368	264.7
[M+Na-2H]-	591.05450	234.0
[M]+	570.07928	246.7
[M]-	570.08038	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.08711

233.1

[M+Na]+

593.06905

245.7

[M-H]-

569.07255

244.3

[M+NH4]+

588.11365

236.8

[M+K]+

609.04299

247.5

[M+H-H2O]+

553.07709

220.2

[M+HCOO]-

615.07803

244.1

[M+CH3COO]-

629.09368

264.7

[M+Na-2H]-

591.05450

234.0

[M]+

570.07928

246.7

[M]-

570.08038

246.7

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

Aurofusarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe