PubChemLite - Amorinin (C30H34O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC4=C(C(=C3)O)OC(C=C4)(C)C)CC=C(C)C)O)C

InChI

InChI=1S/C30H34O6/c1-16(2)7-9-20-26(33)21(10-8-17(3)4)29-25(27(20)34)22(31)15-24(35-29)19-13-18-11-12-30(5,6)36-28(18)23(32)14-19/h7-8,11-14,24,32-34H,9-10,15H2,1-6H3

InChIKey

XESZEJDJGPNKIH-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-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]+	491.24281	223.8
[M+Na]+	513.22475	230.4
[M-H]-	489.22825	229.3
[M+NH4]+	508.26935	231.0
[M+K]+	529.19869	227.1
[M+H-H2O]+	473.23279	215.3
[M+HCOO]-	535.23373	230.3
[M+CH3COO]-	549.24938	242.9
[M+Na-2H]-	511.21020	219.9
[M]+	490.23498	226.5
[M]-	490.23608	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.24281

223.8

[M+Na]+

513.22475

230.4

[M-H]-

489.22825

229.3

[M+NH4]+

508.26935

231.0

[M+K]+

529.19869

227.1

[M+H-H2O]+

473.23279

215.3

[M+HCOO]-

535.23373

230.3

[M+CH3COO]-

549.24938

242.9

[M+Na-2H]-

511.21020

219.9

[M]+

490.23498

226.5

[M]-

490.23608

226.5

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

Amorinin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe