PubChemLite - Dtxsid901035869 (C26H31Cl2N5O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CCCOC2=C(C=CC(=C2)N/C=C(/C#N)\C(=O)NC3=CC(=C(C=C3Cl)Cl)OC)OC

InChI

InChI=1S/C26H31Cl2N5O4/c1-32-8-10-33(11-9-32)7-4-12-37-25-13-19(5-6-23(25)35-2)30-17-18(16-29)26(34)31-22-15-24(36-3)21(28)14-20(22)27/h5-6,13-15,17,30H,4,7-12H2,1-3H3,(H,31,34)/b18-17-

InChIKey

ASDUFQREKMWHMM-ZCXUNETKSA-N

Compound name

(Z)-2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[4-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]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]+	548.18258	225.0
[M+Na]+	570.16452	230.8
[M-H]-	546.16802	227.9
[M+NH4]+	565.20912	227.1
[M+K]+	586.13846	223.4
[M+H-H2O]+	530.17256	208.2
[M+HCOO]-	592.17350	228.9
[M+CH3COO]-	606.18915	257.2
[M+Na-2H]-	568.14997	220.5
[M]+	547.17475	223.8
[M]-	547.17585	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.18258

225.0

[M+Na]+

570.16452

230.8

[M-H]-

546.16802

227.9

[M+NH4]+

565.20912

227.1

[M+K]+

586.13846

223.4

[M+H-H2O]+

530.17256

208.2

[M+HCOO]-

592.17350

228.9

[M+CH3COO]-

606.18915

257.2

[M+Na-2H]-

568.14997

220.5

[M]+

547.17475

223.8

[M]-

547.17585

223.8

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

Dtxsid901035869

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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