PubChemLite - Angoluvarin (C30H28O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C(C(=C1)O)CC2=C(C=CC(=C2)CC3=CC=CC=C3O)O)O)C(=O)CCC4=CC=CC=C4

InChI

InChI=1S/C30H28O6/c1-36-28-18-27(34)23(30(35)29(28)26(33)14-11-19-7-3-2-4-8-19)17-22-16-20(12-13-25(22)32)15-21-9-5-6-10-24(21)31/h2-10,12-13,16,18,31-32,34-35H,11,14-15,17H2,1H3

InChIKey

ANKYEGIHRFWHIP-UHFFFAOYSA-N

Compound name

1-[2,4-dihydroxy-3-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-6-methoxyphenyl]-3-phenylpropan-1-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]+	485.19588	219.2
[M+Na]+	507.17782	224.1
[M-H]-	483.18132	226.8
[M+NH4]+	502.22242	223.1
[M+K]+	523.15176	218.1
[M+H-H2O]+	467.18586	207.8
[M+HCOO]-	529.18680	234.1
[M+CH3COO]-	543.20245	234.2
[M+Na-2H]-	505.16327	215.9
[M]+	484.18805	220.7
[M]-	484.18915	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.19588

219.2

[M+Na]+

507.17782

224.1

[M-H]-

483.18132

226.8

[M+NH4]+

502.22242

223.1

[M+K]+

523.15176

218.1

[M+H-H2O]+

467.18586

207.8

[M+HCOO]-

529.18680

234.1

[M+CH3COO]-

543.20245

234.2

[M+Na-2H]-

505.16327

215.9

[M]+

484.18805

220.7

[M]-

484.18915

220.7

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

Angoluvarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe