PubChemLite - 85650-63-1 (C28H26N4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H26N4O6/c1-37-25-13-15(3-7-21(25)31-27(35)17-5-9-23(33)19(29)11-17)16-4-8-22(26(14-16)38-2)32-28(36)18-6-10-24(34)20(30)12-18/h3-14,33-34H,29-30H2,1-2H3,(H,31,35)(H,32,36)

InChIKey

HBQWUISNSCLFOY-UHFFFAOYSA-N

Compound name

3-amino-N-[4-[4-[(3-amino-4-hydroxybenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-4-hydroxybenzamide

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]+	515.19252	224.2
[M+Na]+	537.17446	228.1
[M-H]-	513.17796	234.1
[M+NH4]+	532.21906	226.7
[M+K]+	553.14840	224.9
[M+H-H2O]+	497.18250	212.1
[M+HCOO]-	559.18344	244.7
[M+CH3COO]-	573.19909	254.6
[M+Na-2H]-	535.15991	221.8
[M]+	514.18469	223.4
[M]-	514.18579	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.19252

224.2

[M+Na]+

537.17446

228.1

[M-H]-

513.17796

234.1

[M+NH4]+

532.21906

226.7

[M+K]+

553.14840

224.9

[M+H-H2O]+

497.18250

212.1

[M+HCOO]-

559.18344

244.7

[M+CH3COO]-

573.19909

254.6

[M+Na-2H]-

535.15991

221.8

[M]+

514.18469

223.4

[M]-

514.18579

223.4

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

85650-63-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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