PubChemLite - Sophoranochromene (C30H34O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C3CC(=O)C4=C(O3)C(=C(C=C4)O)CC=C(C)C)C

InChI

InChI=1S/C30H34O4/c1-18(2)7-9-20-15-22(16-21-13-14-30(5,6)34-28(20)21)27-17-26(32)24-11-12-25(31)23(29(24)33-27)10-8-19(3)4/h7-8,11-16,27,31H,9-10,17H2,1-6H3

InChIKey

CVRQUKAFPCFUQW-UHFFFAOYSA-N

Compound name

2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-7-hydroxy-8-(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]+	459.25298	217.5
[M+Na]+	481.23492	223.8
[M-H]-	457.23842	225.0
[M+NH4]+	476.27952	227.0
[M+K]+	497.20886	219.7
[M+H-H2O]+	441.24296	208.1
[M+HCOO]-	503.24390	226.8
[M+CH3COO]-	517.25955	239.2
[M+Na-2H]-	479.22037	214.9
[M]+	458.24515	219.6
[M]-	458.24625	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.25298

217.5

[M+Na]+

481.23492

223.8

[M-H]-

457.23842

225.0

[M+NH4]+

476.27952

227.0

[M+K]+

497.20886

219.7

[M+H-H2O]+

441.24296

208.1

[M+HCOO]-

503.24390

226.8

[M+CH3COO]-

517.25955

239.2

[M+Na-2H]-

479.22037

214.9

[M]+

458.24515

219.6

[M]-

458.24625

219.6

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

Sophoranochromene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe