PubChemLite - 742064-59-1 (C28H32F2N6O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3=CC4=CN=C(N=C4N3CCC5CCC(CC5)(F)F)C#N

InChI

InChI=1S/C28H32F2N6O2/c1-20(37)34-12-14-35(15-13-34)23-2-4-25(5-3-23)38-19-24-16-22-18-32-26(17-31)33-27(22)36(24)11-8-21-6-9-28(29,30)10-7-21/h2-5,16,18,21H,6-15,19H2,1H3

InChIKey

DYLHJNWFUXMPCG-UHFFFAOYSA-N

Compound name

6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4,4-difluorocyclohexyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

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]+	523.26278	217.6
[M+Na]+	545.24472	224.6
[M-H]-	521.24822	217.3
[M+NH4]+	540.28932	218.9
[M+K]+	561.21866	212.9
[M+H-H2O]+	505.25276	194.5
[M+HCOO]-	567.25370	220.6
[M+CH3COO]-	581.26935	219.8
[M+Na-2H]-	543.23017	212.4
[M]+	522.25495	207.3
[M]-	522.25605	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.26278

217.6

[M+Na]+

545.24472

224.6

[M-H]-

521.24822

217.3

[M+NH4]+

540.28932

218.9

[M+K]+

561.21866

212.9

[M+H-H2O]+

505.25276

194.5

[M+HCOO]-

567.25370

220.6

[M+CH3COO]-

581.26935

219.8

[M+Na-2H]-

543.23017

212.4

[M]+

522.25495

207.3

[M]-

522.25605

207.3

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

742064-59-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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