Moralbanone (C30H34O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=C(C=C(C=C3)O)O)/C)/C)C

InChI

InChI=1S/C30H34O6/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-13-23-25(33)16-26(34)29-27(35)17-28(36-30(23)29)22-14-12-21(31)15-24(22)32/h7,9,11-12,14-17,31-34H,5-6,8,10,13H2,1-4H3/b19-9+,20-11+

InChIKey

KVTGJUFKNDYOTO-VQCWNDBCSA-N

Compound name

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-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]+	491.242806	223.9
[M+Na]+	513.224748	228.7
[M-H]-	489.228254	226.4
[M+NH4]+	508.269353	228.4
[M+K]+	529.198688	223.0
[M+H-H2O]+	473.232790	215.2
[M+HCOO]-	535.233731	234.0
[M+CH3COO]-	549.249381	238.3
[M+Na-2H]-	511.210196	217.5
[M]+	490.23498142	227.0
[M]-	490.23607858	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.242806

223.9

[M+Na]+

513.224748

228.7

[M-H]-

489.228254

226.4

[M+NH4]+

508.269353

228.4

[M+K]+

529.198688

223.0

[M+H-H2O]+

473.232790

215.2

[M+HCOO]-

535.233731

234.0

[M+CH3COO]-

549.249381

238.3

[M+Na-2H]-

511.210196

217.5

[M]+

490.23498142

227.0

[M]-

490.23607858

227.0

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

Moralbanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe