PubChemLite - (e)-1-[5,7-dimethoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one (C29H34O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H34O6/c1-18(2)9-13-21-26-22(15-16-29(3,4)35-26)28(34-8)25(27(21)33-7)23(30)14-11-19-10-12-20(31-5)17-24(19)32-6/h9-12,14-17H,13H2,1-8H3/b14-11+

InChIKey

GTQTVLJKJYRRAI-SDNWHVSQSA-N

Compound name

(E)-1-[5,7-dimethoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-(2,4-dimethoxyphenyl)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]+	479.24281	217.6
[M+Na]+	501.22475	224.8
[M-H]-	477.22825	225.6
[M+NH4]+	496.26935	227.6
[M+K]+	517.19869	222.7
[M+H-H2O]+	461.23279	208.4
[M+HCOO]-	523.23373	233.5
[M+CH3COO]-	537.24938	243.5
[M+Na-2H]-	499.21020	215.3
[M]+	478.23498	227.9
[M]-	478.23608	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.24281

217.6

[M+Na]+

501.22475

224.8

[M-H]-

477.22825

225.6

[M+NH4]+

496.26935

227.6

[M+K]+

517.19869

222.7

[M+H-H2O]+

461.23279

208.4

[M+HCOO]-

523.23373

233.5

[M+CH3COO]-

537.24938

243.5

[M+Na-2H]-

499.21020

215.3

[M]+

478.23498

227.9

[M]-

478.23608

227.9

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

(e)-1-[5,7-dimethoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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