PubChemLite - Chembl5277543 (C34H22O10)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC=CC(=C1)C(=O)OC2=CC=C(C=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O

InChI

InChI=1S/C34H22O10/c1-18(35)41-22-8-6-7-20(17-22)32(38)42-21-15-13-19(14-16-21)27(28-30(36)23-9-2-4-11-25(23)43-33(28)39)29-31(37)24-10-3-5-12-26(24)44-34(29)40/h2-17,27,36-37H,1H3

InChIKey

CDPLQBGWZBVOCI-UHFFFAOYSA-N

Compound name

[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3-acetyloxybenzoate

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	239.7
[M+Na]+	613.11052	246.2
[M-H]-	589.11402	253.3
[M+NH4]+	608.15512	238.5
[M+K]+	629.08446	247.2
[M+H-H2O]+	573.11856	225.4
[M+HCOO]-	635.11950	252.9
[M+CH3COO]-	649.13515	245.9
[M+Na-2H]-	611.09597	240.4
[M]+	590.12075	247.5
[M]-	590.12185	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.12858

239.7

[M+Na]+

613.11052

246.2

[M-H]-

589.11402

253.3

[M+NH4]+

608.15512

238.5

[M+K]+

629.08446

247.2

[M+H-H2O]+

573.11856

225.4

[M+HCOO]-

635.11950

252.9

[M+CH3COO]-

649.13515

245.9

[M+Na-2H]-

611.09597

240.4

[M]+

590.12075

247.5

[M]-

590.12185

247.5

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

Chembl5277543

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe