PubChemLite - Schembl16362152 (C40H38O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)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/C40H38O9/c1-21(2)4-11-27-33(44)16-14-29(38(27)47)40(49)36-30(26-12-10-25(42)20-35(26)46)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-7-23-5-8-24(41)9-6-23/h4-10,12-17,19-20,30-31,36,41-42,44-48H,11,18H2,1-3H3/b15-7+

InChIKey

LSWPUMCBBKEXMW-VIZOYTHASA-N

Compound name

(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-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]+	663.25888	259.4
[M+Na]+	685.24082	260.2
[M-H]-	661.24432	265.7
[M+NH4]+	680.28542	253.6
[M+K]+	701.21476	256.2
[M+H-H2O]+	645.24886	247.2
[M+HCOO]-	707.24980	263.3
[M+CH3COO]-	721.26545	268.8
[M+Na-2H]-	683.22627	246.5
[M]+	662.25105	256.7
[M]-	662.25215	256.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.25888

259.4

[M+Na]+

685.24082

260.2

[M-H]-

661.24432

265.7

[M+NH4]+

680.28542

253.6

[M+K]+

701.21476

256.2

[M+H-H2O]+

645.24886

247.2

[M+HCOO]-

707.24980

263.3

[M+CH3COO]-

721.26545

268.8

[M+Na-2H]-

683.22627

246.5

[M]+

662.25105

256.7

[M]-

662.25215

256.7

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

Schembl16362152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe