PubChemLite - Schembl16362999 (C40H36O11)

Structural Information

Molecular Formula

SMILES

CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=CC(=CC(=C3)O)O)C4=C(C=CC(=C4O)C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)CC=C(C)C)O

InChI

InChI=1S/C40H36O11/c1-18(2)4-6-26-39(50)36-32(47)16-24(44)17-33(36)51-40(26)27-8-9-30(45)35(38(27)49)29-11-19(3)10-28(25-7-5-21(41)15-31(25)46)34(29)37(48)20-12-22(42)14-23(43)13-20/h4-5,7-9,11-17,28-29,34,41-47,49H,6,10H2,1-3H3

InChIKey

PXUBAFYIWPSTAV-UHFFFAOYSA-N

Compound name

2-[3-[6-(3,5-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-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]+	693.23305	250.1
[M+Na]+	715.21499	260.5
[M-H]-	691.21849	252.0
[M+NH4]+	710.25959	255.0
[M+K]+	731.18893	248.2
[M+H-H2O]+	675.22303	235.7
[M+HCOO]-	737.22397	256.6
[M+CH3COO]-	751.23962	260.1
[M+Na-2H]-	713.20044	274.9
[M]+	692.22522	278.0
[M]-	692.22632	278.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.23305

250.1

[M+Na]+

715.21499

260.5

[M-H]-

691.21849

252.0

[M+NH4]+

710.25959

255.0

[M+K]+

731.18893

248.2

[M+H-H2O]+

675.22303

235.7

[M+HCOO]-

737.22397

256.6

[M+CH3COO]-

751.23962

260.1

[M+Na-2H]-

713.20044

274.9

[M]+

692.22522

278.0

[M]-

692.22632

278.0

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

Schembl16362999

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe