PubChemLite - Ask120067 (C29H32ClN7O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=C(C(=N2)NC3=CC4=CC=CC=C4C=C3)Cl)OC

InChI

InChI=1S/C29H32ClN7O2/c1-6-27(38)33-23-16-24(26(39-5)17-25(23)37(4)14-13-36(2)3)34-29-31-18-22(30)28(35-29)32-21-12-11-19-9-7-8-10-20(19)15-21/h6-12,15-18H,1,13-14H2,2-5H3,(H,33,38)(H2,31,32,34,35)

InChIKey

QHPVTCLSVVUPOF-UHFFFAOYSA-N

Compound name

N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]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]+	546.23788	234.9
[M+Na]+	568.21982	239.0
[M-H]-	544.22332	244.6
[M+NH4]+	563.26442	238.3
[M+K]+	584.19376	233.7
[M+H-H2O]+	528.22786	221.6
[M+HCOO]-	590.22880	253.2
[M+CH3COO]-	604.24445	270.2
[M+Na-2H]-	566.20527	237.1
[M]+	545.23005	240.9
[M]-	545.23115	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.23788

234.9

[M+Na]+

568.21982

239.0

[M-H]-

544.22332

244.6

[M+NH4]+

563.26442

238.3

[M+K]+

584.19376

233.7

[M+H-H2O]+

528.22786

221.6

[M+HCOO]-

590.22880

253.2

[M+CH3COO]-

604.24445

270.2

[M+Na-2H]-

566.20527

237.1

[M]+

545.23005

240.9

[M]-

545.23115

240.9

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

Ask120067

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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