PubChemLite - Chembl5282585 (C36H26O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C/C(=O)OC2=CC=C(C=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O)OC

InChI

InChI=1S/C36H26O10/c1-42-27-17-11-20(19-28(27)43-2)12-18-29(37)44-22-15-13-21(14-16-22)30(31-33(38)23-7-3-5-9-25(23)45-35(31)40)32-34(39)24-8-4-6-10-26(24)46-36(32)41/h3-19,30,38-39H,1-2H3/b18-12+

InChIKey

QOBHETQODQDOBG-LDADJPATSA-N

Compound name

[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] (E)-3-(3,4-dimethoxyphenyl)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]+	619.15988	250.5
[M+Na]+	641.14182	257.2
[M-H]-	617.14532	264.1
[M+NH4]+	636.18642	248.5
[M+K]+	657.11576	257.4
[M+H-H2O]+	601.14986	235.5
[M+HCOO]-	663.15080	263.8
[M+CH3COO]-	677.16645	256.2
[M+Na-2H]-	639.12727	250.3
[M]+	618.15205	259.8
[M]-	618.15315	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.15988

250.5

[M+Na]+

641.14182

257.2

[M-H]-

617.14532

264.1

[M+NH4]+

636.18642

248.5

[M+K]+

657.11576

257.4

[M+H-H2O]+

601.14986

235.5

[M+HCOO]-

663.15080

263.8

[M+CH3COO]-

677.16645

256.2

[M+Na-2H]-

639.12727

250.3

[M]+

618.15205

259.8

[M]-

618.15315

259.8

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

Chembl5282585

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe