PubChemLite - Amoricin (C31H36O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(O2)C(=C4C(=C3O)C=CC(O4)(C)C)CC=C(C)C)OC)O)C

InChI

InChI=1S/C31H36O6/c1-17(2)8-10-19-14-20(15-25(35-7)27(19)33)24-16-23(32)26-28(34)21-12-13-31(5,6)37-29(21)22(30(26)36-24)11-9-18(3)4/h8-9,12-15,24,33-34H,10-11,16H2,1-7H3

InChIKey

CCWDHZOFIHNBIR-UHFFFAOYSA-N

Compound name

5-hydroxy-8-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-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]+	505.25848	227.7
[M+Na]+	527.24042	234.2
[M-H]-	503.24392	234.2
[M+NH4]+	522.28502	234.9
[M+K]+	543.21436	231.4
[M+H-H2O]+	487.24846	218.6
[M+HCOO]-	549.24940	235.3
[M+CH3COO]-	563.26505	247.6
[M+Na-2H]-	525.22587	223.6
[M]+	504.25065	232.3
[M]-	504.25175	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.25848

227.7

[M+Na]+

527.24042

234.2

[M-H]-

503.24392

234.2

[M+NH4]+

522.28502

234.9

[M+K]+

543.21436

231.4

[M+H-H2O]+

487.24846

218.6

[M+HCOO]-

549.24940

235.3

[M+CH3COO]-

563.26505

247.6

[M+Na-2H]-

525.22587

223.6

[M]+

504.25065

232.3

[M]-

504.25175

232.3

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

Amoricin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe