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	245.8
[M+Na]+	647.26766	247.5
[M-H]-	623.27116	253.2
[M+NH4]+	642.31226	242.4
[M+K]+	663.24160	243.7
[M+H-H2O]+	607.27570	229.2
[M+HCOO]-	669.27664	257.1
[M+CH3COO]-	683.29229	277.0
[M+Na-2H]-	645.25311	245.2
[M]+	624.27789	244.5
[M]-	624.27899	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.28572

245.8

[M+Na]+

647.26766

247.5

[M-H]-

623.27116

253.2

[M+NH4]+

642.31226

242.4

[M+K]+

663.24160

243.7

[M+H-H2O]+

607.27570

229.2

[M+HCOO]-

669.27664

257.1

[M+CH3COO]-

683.29229

277.0

[M+Na-2H]-

645.25311

245.2

[M]+

624.27789

244.5

[M]-

624.27899

244.5

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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