PubChemLite - Sophoradochromene (C30H34O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)/C=C/C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C

InChI

InChI=1S/C30H34O4/c1-19(2)7-10-22-17-21(18-23-15-16-30(5,6)34-29(22)23)9-13-26(31)25-12-14-27(32)24(28(25)33)11-8-20(3)4/h7-9,12-18,32-33H,10-11H2,1-6H3/b13-9+

InChIKey

AIFRLZKCLIPEMC-UKTHLTGXSA-N

Compound name

(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-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]+	459.25298	216.0
[M+Na]+	481.23492	221.7
[M-H]-	457.23842	221.0
[M+NH4]+	476.27952	225.3
[M+K]+	497.20886	216.0
[M+H-H2O]+	441.24296	208.0
[M+HCOO]-	503.24390	227.6
[M+CH3COO]-	517.25955	236.1
[M+Na-2H]-	479.22037	211.4
[M]+	458.24515	218.5
[M]-	458.24625	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.25298

216.0

[M+Na]+

481.23492

221.7

[M-H]-

457.23842

221.0

[M+NH4]+

476.27952

225.3

[M+K]+

497.20886

216.0

[M+H-H2O]+

441.24296

208.0

[M+HCOO]-

503.24390

227.6

[M+CH3COO]-

517.25955

236.1

[M+Na-2H]-

479.22037

211.4

[M]+

458.24515

218.5

[M]-

458.24625

218.5

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

Sophoradochromene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe