PubChemLite - Derrichalcone (C26H28O7)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(C(=C3C(=C2O1)[C@@H]([C@H](C(O3)(C)C)OC)O)C(=O)/C=C/C4=CC=C(C=C4)O)O)C

InChI

InChI=1S/C26H28O7/c1-25(2)13-12-16-20(29)18(17(28)11-8-14-6-9-15(27)10-7-14)23-19(22(16)32-25)21(30)24(31-5)26(3,4)33-23/h6-13,21,24,27,29-30H,1-5H3/b11-8+/t21-,24+/m0/s1

InChIKey

LJHGFVOYNHBEEI-JSICGULGSA-N

Compound name

(E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)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]+	453.19078	208.8
[M+Na]+	475.17272	217.2
[M-H]-	451.17622	215.0
[M+NH4]+	470.21732	219.4
[M+K]+	491.14666	215.6
[M+H-H2O]+	435.18076	200.6
[M+HCOO]-	497.18170	217.7
[M+CH3COO]-	511.19735	232.0
[M+Na-2H]-	473.15817	210.4
[M]+	452.18295	213.2
[M]-	452.18405	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.19078

208.8

[M+Na]+

475.17272

217.2

[M-H]-

451.17622

215.0

[M+NH4]+

470.21732

219.4

[M+K]+

491.14666

215.6

[M+H-H2O]+

435.18076

200.6

[M+HCOO]-

497.18170

217.7

[M+CH3COO]-

511.19735

232.0

[M+Na-2H]-

473.15817

210.4

[M]+

452.18295

213.2

[M]-

452.18405

213.2

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

Derrichalcone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe