PubChemLite - Schembl2685946 (C25H28ClN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)COC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)OC)N(CCO)C3=C(C=CC=N3)Cl

InChI

InChI=1S/C25H28ClN3O4/c1-17(2)16-33-20-9-7-19(8-10-20)28-25(31)18-6-11-23(32-3)22(15-18)29(13-14-30)24-21(26)5-4-12-27-24/h4-12,15,17,30H,13-14,16H2,1-3H3,(H,28,31)

InChIKey

QGYXTXVZRNIAOQ-UHFFFAOYSA-N

Compound name

3-[(3-chloropyridin-2-yl)-(2-hydroxyethyl)amino]-4-methoxy-N-[4-(2-methylpropoxy)phenyl]benzamide

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]+	470.18410	212.7
[M+Na]+	492.16604	217.0
[M-H]-	468.16954	220.6
[M+NH4]+	487.21064	219.1
[M+K]+	508.13998	212.6
[M+H-H2O]+	452.17408	201.8
[M+HCOO]-	514.17502	228.7
[M+CH3COO]-	528.19067	240.9
[M+Na-2H]-	490.15149	212.1
[M]+	469.17627	219.1
[M]-	469.17737	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.18410

212.7

[M+Na]+

492.16604

217.0

[M-H]-

468.16954

220.6

[M+NH4]+

487.21064

219.1

[M+K]+

508.13998

212.6

[M+H-H2O]+

452.17408

201.8

[M+HCOO]-

514.17502

228.7

[M+CH3COO]-

528.19067

240.9

[M+Na-2H]-

490.15149

212.1

[M]+

469.17627

219.1

[M]-

469.17737

219.1

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

Schembl2685946

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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