PubChemLite - H3b-6527 (C29H34Cl2N8O4)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)C2=CC(=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl)NC(=O)C=C

InChI

InChI=1S/C29H34Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34)

InChIKey

MBWRLLRCTIYXDW-UHFFFAOYSA-N

Compound name

N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]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]+	629.21528	246.1
[M+Na]+	651.19722	257.8
[M+NH4]+	646.24182	248.2
[M+K]+	667.17116	251.3
[M-H]-	627.20072	252.1
[M+Na-2H]-	649.18267	252.1
[M]+	628.20745	249.6
[M]-	628.20855	249.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.21528

246.1

[M+Na]+

651.19722

257.8

[M+NH4]+

646.24182

248.2

[M+K]+

667.17116

251.3

[M-H]-

627.20072

252.1

[M+Na-2H]-

649.18267

252.1

[M]+

628.20745

249.6

[M]-

628.20855

249.6

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

H3b-6527

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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