PubChemLite - 1831144-46-7 (C28H28ClF2N9O3)

Structural Information

Molecular Formula

SMILES

CN(CCC#N)C1CCN(CC1)C(=O)CN2C=C(C(=N2)C3=C(C=CC(=C3)Cl)OC(F)F)NC(=O)C4=C5N=CC=CN5N=C4

InChI

InChI=1S/C28H28ClF2N9O3/c1-37(10-2-8-32)19-6-12-38(13-7-19)24(41)17-39-16-22(35-27(42)21-15-34-40-11-3-9-33-26(21)40)25(36-39)20-14-18(29)4-5-23(20)43-28(30)31/h3-5,9,11,14-16,19,28H,2,6-7,10,12-13,17H2,1H3,(H,35,42)

InChIKey

ITNFPSJJBYFVEA-UHFFFAOYSA-N

Compound name

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

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]+	612.20442	230.9
[M+Na]+	634.18636	239.9
[M+NH4]+	629.23096	229.2
[M+K]+	650.16030	234.9
[M-H]-	610.18986	224.5
[M+Na-2H]-	632.17181	232.0
[M]+	611.19659	229.3
[M]-	611.19769	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.20442

230.9

[M+Na]+

634.18636

239.9

[M+NH4]+

629.23096

229.2

[M+K]+

650.16030

234.9

[M-H]-

610.18986

224.5

[M+Na-2H]-

632.17181

232.0

[M]+

611.19659

229.3

[M]-

611.19769

229.3

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

1831144-46-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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