PubChemLite - 1315355-93-1 (C29H30F3N5O2)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=C5C=CNC5=NC=C4)C(F)(F)F

InChI

InChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)

InChIKey

SMPGEBOIKULBCT-UHFFFAOYSA-N

Compound name

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)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]+	538.24245	231.7
[M+Na]+	560.22439	237.2
[M-H]-	536.22789	234.8
[M+NH4]+	555.26899	232.5
[M+K]+	576.19833	227.6
[M+H-H2O]+	520.23243	215.8
[M+HCOO]-	582.23337	239.4
[M+CH3COO]-	596.24902	235.3
[M+Na-2H]-	558.20984	228.8
[M]+	537.23462	226.9
[M]-	537.23572	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.24245

231.7

[M+Na]+

560.22439

237.2

[M-H]-

536.22789

234.8

[M+NH4]+

555.26899

232.5

[M+K]+

576.19833

227.6

[M+H-H2O]+

520.23243

215.8

[M+HCOO]-

582.23337

239.4

[M+CH3COO]-

596.24902

235.3

[M+Na-2H]-

558.20984

228.8

[M]+

537.23462

226.9

[M]-

537.23572

226.9

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

1315355-93-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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