PubChemLite - Sophoraisoflavanone c (C30H36O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C=CC(=C1)C2COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)/C)C

InChI

InChI=1S/C30H36O5/c1-18(2)7-6-8-20(5)10-11-22-15-21(12-14-25(22)31)24-17-35-27-16-26(32)23(13-9-19(3)4)29(33)28(27)30(24)34/h7,9-10,12,14-16,24,31-33H,6,8,11,13,17H2,1-5H3/b20-10+

InChIKey

GWXRDVXVNDTQKV-KEBDBYFISA-N

Compound name

3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-5,7-dihydroxy-6-(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]+	477.26358	221.4
[M+Na]+	499.24552	225.1
[M-H]-	475.24902	224.5
[M+NH4]+	494.29012	227.2
[M+K]+	515.21946	219.4
[M+H-H2O]+	459.25356	213.0
[M+HCOO]-	521.25450	230.0
[M+CH3COO]-	535.27015	238.7
[M+Na-2H]-	497.23097	213.5
[M]+	476.25575	222.0
[M]-	476.25685	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.26358

221.4

[M+Na]+

499.24552

225.1

[M-H]-

475.24902

224.5

[M+NH4]+

494.29012

227.2

[M+K]+

515.21946

219.4

[M+H-H2O]+

459.25356

213.0

[M+HCOO]-

521.25450

230.0

[M+CH3COO]-

535.27015

238.7

[M+Na-2H]-

497.23097

213.5

[M]+

476.25575

222.0

[M]-

476.25685

222.0

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

Sophoraisoflavanone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe