PubChemLite - 167838-64-4 (C30H27Cl2N5O4)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CN=C(C=C4)NC(=O)C)Cl)C=C1

InChI

InChI=1S/C30H27Cl2N5O4/c1-18-7-10-21-5-4-6-25(30(21)35-18)41-17-22-23(31)11-12-24(29(22)32)37(3)28(40)16-34-27(39)14-9-20-8-13-26(33-15-20)36-19(2)38/h4-15H,16-17H2,1-3H3,(H,34,39)(H,33,36,38)/b14-9+

InChIKey

XCKWRUGRUFVXGC-NTEUORMPSA-N

Compound name

(E)-3-(6-acetamidopyridin-3-yl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide

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]+	592.15128	239.4
[M+Na]+	614.13322	253.3
[M+NH4]+	609.17782	243.3
[M+K]+	630.10716	244.9
[M-H]-	590.13672	245.0
[M+Na-2H]-	612.11867	246.1
[M]+	591.14345	243.3
[M]-	591.14455	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.15128

239.4

[M+Na]+

614.13322

253.3

[M+NH4]+

609.17782

243.3

[M+K]+

630.10716

244.9

[M-H]-

590.13672

245.0

[M+Na-2H]-

612.11867

246.1

[M]+

591.14345

243.3

[M]-

591.14455

243.3

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

167838-64-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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