PubChemLite - 1202884-94-3 (C31H35F3N8O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)C(=O)C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C3=NC4=C(C=CN4CC(F)(F)F)C(=N3)N5CCOCC5

InChI

InChI=1S/C31H35F3N8O3/c1-39(2)14-15-40(3)29(43)22-6-10-24(11-7-22)36-30(44)35-23-8-4-21(5-9-23)26-37-27(41-16-18-45-19-17-41)25-12-13-42(28(25)38-26)20-31(32,33)34/h4-13H,14-20H2,1-3H3,(H2,35,36,44)

InChIKey

GMASZVAHNYVURN-UHFFFAOYSA-N

Compound name

N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]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]+	625.28572	233.9
[M+Na]+	647.26766	240.2
[M+NH4]+	642.31226	234.3
[M+K]+	663.24160	238.6
[M-H]-	623.27116	236.6
[M+Na-2H]-	645.25311	238.3
[M]+	624.27789	234.8
[M]-	624.27899	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.28572

233.9

[M+Na]+

647.26766

240.2

[M+NH4]+

642.31226

234.3

[M+K]+

663.24160

238.6

[M-H]-

623.27116

236.6

[M+Na-2H]-

645.25311

238.3

[M]+

624.27789

234.8

[M]-

624.27899

234.8

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

1202884-94-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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