PubChemLite - Schembl16362997 (C35H30O11)

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)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O

InChI

InChI=1S/C35H30O11/c1-15-6-23(21-3-2-17(36)11-26(21)41)31(34(44)16-8-18(37)10-19(38)9-16)24(7-15)32-25(40)5-4-22(35(32)45)29-14-28(43)33-27(42)12-20(39)13-30(33)46-29/h2-5,7-13,23-24,29,31,36-42,45H,6,14H2,1H3

InChIKey

CGTTUVXZNTWSEC-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-2,3-dihydrochromen-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]+	627.18611	249.3
[M+Na]+	649.16805	247.8
[M-H]-	625.17155	238.3
[M+NH4]+	644.21265	242.6
[M+K]+	665.14199	251.7
[M+H-H2O]+	609.17609	236.7
[M+HCOO]-	671.17703	244.4
[M+CH3COO]-	685.19268	248.3
[M+Na-2H]-	647.15350	262.2
[M]+	626.17828	260.9
[M]-	626.17938	260.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.18611

249.3

[M+Na]+

649.16805

247.8

[M-H]-

625.17155

238.3

[M+NH4]+

644.21265

242.6

[M+K]+

665.14199

251.7

[M+H-H2O]+

609.17609

236.7

[M+HCOO]-

671.17703

244.4

[M+CH3COO]-

685.19268

248.3

[M+Na-2H]-

647.15350

262.2

[M]+

626.17828

260.9

[M]-

626.17938

260.9

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

Schembl16362997

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe