PubChemLite - Znaf-2 (C34H28N4O5)

Structural Information

Molecular Formula

SMILES

C1=CC=NC(=C1)CN(CCNC2=CC(=C(C=C2)C(=O)O)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)CC6=CC=CC=N6

InChI

InChI=1S/C34H28N4O5/c39-25-8-11-28-31(18-25)43-32-19-26(40)9-12-29(32)33(28)30-17-22(7-10-27(30)34(41)42)37-15-16-38(20-23-5-1-3-13-35-23)21-24-6-2-4-14-36-24/h1-14,17-19,37,39H,15-16,20-21H2,(H,41,42)

InChIKey

CORIVNRIBACDOQ-UHFFFAOYSA-N

Compound name

4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

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]+	573.21328	237.0
[M+Na]+	595.19522	240.8
[M-H]-	571.19872	247.0
[M+NH4]+	590.23982	235.2
[M+K]+	611.16916	235.7
[M+H-H2O]+	555.20326	221.4
[M+HCOO]-	617.20420	250.9
[M+CH3COO]-	631.21985	241.3
[M+Na-2H]-	593.18067	240.8
[M]+	572.20545	238.9
[M]-	572.20655	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.21328

237.0

[M+Na]+

595.19522

240.8

[M-H]-

571.19872

247.0

[M+NH4]+

590.23982

235.2

[M+K]+

611.16916

235.7

[M+H-H2O]+

555.20326

221.4

[M+HCOO]-

617.20420

250.9

[M+CH3COO]-

631.21985

241.3

[M+Na-2H]-

593.18067

240.8

[M]+

572.20545

238.9

[M]-

572.20655

238.9

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

Znaf-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe