PubChemLite - Chembl193505 (C29H26N2O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)CC3=CC(=C(C=C3)NC(=O)C4=CC=C(C=C4)OC)O)O

InChI

InChI=1S/C29H26N2O6/c1-36-22-9-5-20(6-10-22)28(34)30-24-13-3-18(16-26(24)32)15-19-4-14-25(27(33)17-19)31-29(35)21-7-11-23(37-2)12-8-21/h3-14,16-17,32-33H,15H2,1-2H3,(H,30,34)(H,31,35)

InChIKey

VMJLEGWNOZYHPX-UHFFFAOYSA-N

Compound name

N-[2-hydroxy-4-[[3-hydroxy-4-[(4-methoxybenzoyl)amino]phenyl]methyl]phenyl]-4-methoxybenzamide

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]+	499.18636	220.1
[M+Na]+	521.16830	223.7
[M-H]-	497.17180	230.1
[M+NH4]+	516.21290	223.8
[M+K]+	537.14224	219.7
[M+H-H2O]+	481.17634	207.9
[M+HCOO]-	543.17728	239.7
[M+CH3COO]-	557.19293	243.9
[M+Na-2H]-	519.15375	219.2
[M]+	498.17853	221.7
[M]-	498.17963	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.18636

220.1

[M+Na]+

521.16830

223.7

[M-H]-

497.17180

230.1

[M+NH4]+

516.21290

223.8

[M+K]+

537.14224

219.7

[M+H-H2O]+

481.17634

207.9

[M+HCOO]-

543.17728

239.7

[M+CH3COO]-

557.19293

243.9

[M+Na-2H]-

519.15375

219.2

[M]+

498.17853

221.7

[M]-

498.17963

221.7

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

Chembl193505

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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