PubChemLite - Chembl5279778 (C34H22O10)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=C(C=C3)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)C5=C(C6=CC=CC=C6OC5=O)O)O

InChI

InChI=1S/C34H22O10/c35-23-15-9-18(17-24(23)36)10-16-27(37)42-20-13-11-19(12-14-20)28(29-31(38)21-5-1-3-7-25(21)43-33(29)40)30-32(39)22-6-2-4-8-26(22)44-34(30)41/h1-17,28,35-36,38-39H/b16-10+

InChIKey

DNUKJICNDIETEY-MHWRWJLKSA-N

Compound name

[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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]+	591.12858	240.8
[M+Na]+	613.11052	247.6
[M-H]-	589.11402	252.3
[M+NH4]+	608.15512	238.7
[M+K]+	629.08446	246.9
[M+H-H2O]+	573.11856	226.9
[M+HCOO]-	635.11950	252.0
[M+CH3COO]-	649.13515	246.2
[M+Na-2H]-	611.09597	241.1
[M]+	590.12075	246.6
[M]-	590.12185	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.12858

240.8

[M+Na]+

613.11052

247.6

[M-H]-

589.11402

252.3

[M+NH4]+

608.15512

238.7

[M+K]+

629.08446

246.9

[M+H-H2O]+

573.11856

226.9

[M+HCOO]-

635.11950

252.0

[M+CH3COO]-

649.13515

246.2

[M+Na-2H]-

611.09597

241.1

[M]+

590.12075

246.6

[M]-

590.12185

246.6

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

Chembl5279778

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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