PubChemLite - Amorin (C30H32O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=CC5=C(C(=C4)O)OC(C=C5)(C)C)O)C=CC(O2)(C)C)C

InChI

InChI=1S/C30H32O6/c1-16(2)7-8-20-27-19(10-12-30(5,6)36-27)25(33)24-21(31)15-23(34-28(20)24)18-13-17-9-11-29(3,4)35-26(17)22(32)14-18/h7,9-14,23,32-33H,8,15H2,1-6H3

InChIKey

HRNLTDFVEVHLFF-UHFFFAOYSA-N

Compound name

5-hydroxy-8-(8-hydroxy-2,2-dimethylchromen-6-yl)-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]+	489.22716	222.6
[M+Na]+	511.20910	231.2
[M-H]-	487.21260	231.0
[M+NH4]+	506.25370	231.9
[M+K]+	527.18304	229.7
[M+H-H2O]+	471.21714	212.3
[M+HCOO]-	533.21808	228.3
[M+CH3COO]-	547.23373	229.9
[M+Na-2H]-	509.19455	223.1
[M]+	488.21933	226.5
[M]-	488.22043	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.22716

222.6

[M+Na]+

511.20910

231.2

[M-H]-

487.21260

231.0

[M+NH4]+

506.25370

231.9

[M+K]+

527.18304

229.7

[M+H-H2O]+

471.21714

212.3

[M+HCOO]-

533.21808

228.3

[M+CH3COO]-

547.23373

229.9

[M+Na-2H]-

509.19455

223.1

[M]+

488.21933

226.5

[M]-

488.22043

226.5

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

Amorin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe