PubChemLite - Amorisin (C30H36O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C(=C(C(=C3O2)CC=C(C)C)O)CC=C(C)C)O)O)O)C

InChI

InChI=1S/C30H36O6/c1-16(2)7-10-19-13-20(14-24(32)27(19)33)25-15-23(31)26-29(35)21(11-8-17(3)4)28(34)22(30(26)36-25)12-9-18(5)6/h7-9,13-14,25,32-35H,10-12,15H2,1-6H3

InChIKey

MMANUYZNFICSMK-UHFFFAOYSA-N

Compound name

2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-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]+	493.25848	223.7
[M+Na]+	515.24042	228.4
[M-H]-	491.24392	226.2
[M+NH4]+	510.28502	228.6
[M+K]+	531.21436	223.3
[M+H-H2O]+	475.24846	215.9
[M+HCOO]-	537.24940	230.9
[M+CH3COO]-	551.26505	242.1
[M+Na-2H]-	513.22587	214.4
[M]+	492.25065	225.0
[M]-	492.25175	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.25848

223.7

[M+Na]+

515.24042

228.4

[M-H]-

491.24392

226.2

[M+NH4]+

510.28502

228.6

[M+K]+

531.21436

223.3

[M+H-H2O]+

475.24846

215.9

[M+HCOO]-

537.24940

230.9

[M+CH3COO]-

551.26505

242.1

[M+Na-2H]-

513.22587

214.4

[M]+

492.25065

225.0

[M]-

492.25175

225.0

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

Amorisin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe