PubChemLite - Schembl16362929 (C40H38O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(C(C(C1)C2=CC=C(C=C2)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=CC=C(C=C5)O)O

InChI

InChI=1S/C40H38O8/c1-22(2)4-14-28-34(44)18-16-30(38(28)46)40(48)36-31(25-8-12-27(42)13-9-25)20-23(3)21-32(36)37-35(45)19-15-29(39(37)47)33(43)17-7-24-5-10-26(41)11-6-24/h4-13,15-19,21,31-32,36,41-42,44-47H,14,20H2,1-3H3/b17-7+

InChIKey

SUQUIVSLHDOSQP-REZTVBANSA-N

Compound name

(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-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]+	647.26393	257.2
[M+Na]+	669.24587	258.1
[M-H]-	645.24937	264.3
[M+NH4]+	664.29047	252.5
[M+K]+	685.21981	253.0
[M+H-H2O]+	629.25391	244.7
[M+HCOO]-	691.25485	262.4
[M+CH3COO]-	705.27050	266.2
[M+Na-2H]-	667.23132	244.8
[M]+	646.25610	254.2
[M]-	646.25720	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.26393

257.2

[M+Na]+

669.24587

258.1

[M-H]-

645.24937

264.3

[M+NH4]+

664.29047

252.5

[M+K]+

685.21981

253.0

[M+H-H2O]+

629.25391

244.7

[M+HCOO]-

691.25485

262.4

[M+CH3COO]-

705.27050

266.2

[M+Na-2H]-

667.23132

244.8

[M]+

646.25610

254.2

[M]-

646.25720

254.2

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

Schembl16362929

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe