PubChemLite - Linderachalcone (C25H28O4)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]([C@H](CC1)C(C)C)C2=C(C(=C(C=C2O)O)C(=O)/C=C/C3=CC=CC=C3)O

InChI

InChI=1S/C25H28O4/c1-15(2)18-11-9-16(3)13-19(18)23-21(27)14-22(28)24(25(23)29)20(26)12-10-17-7-5-4-6-8-17/h4-8,10,12-15,18-19,27-29H,9,11H2,1-3H3/b12-10+/t18-,19+/m1/s1

InChIKey

AFJBDWHCOLAFQN-LZNDSBFYSA-N

Compound name

(E)-3-phenyl-1-[2,4,6-trihydroxy-3-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]phenyl]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]+	393.20604	196.1
[M+Na]+	415.18798	200.8
[M-H]-	391.19148	201.6
[M+NH4]+	410.23258	205.3
[M+K]+	431.16192	194.9
[M+H-H2O]+	375.19602	187.6
[M+HCOO]-	437.19696	209.7
[M+CH3COO]-	451.21261	219.8
[M+Na-2H]-	413.17343	191.1
[M]+	392.19821	193.4
[M]-	392.19931	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.20604

196.1

[M+Na]+

415.18798

200.8

[M-H]-

391.19148

201.6

[M+NH4]+

410.23258

205.3

[M+K]+

431.16192

194.9

[M+H-H2O]+

375.19602

187.6

[M+HCOO]-

437.19696

209.7

[M+CH3COO]-

451.21261

219.8

[M+Na-2H]-

413.17343

191.1

[M]+

392.19821

193.4

[M]-

392.19931

193.4

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

Linderachalcone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe