PubChemLite - Pf-6808472 (C25H27FN8O3S)

Structural Information

Molecular Formula

SMILES

C#CCNC(=O)C1=CC(=NC(=N1)N2CCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)F)NC4=NNC(=C4)C5CC5

InChI

InChI=1S/C25H27FN8O3S/c1-2-9-27-24(35)21-15-22(29-23-14-20(31-32-23)18-5-6-18)30-25(28-21)34-12-10-33(11-13-34)16-17-3-7-19(8-4-17)38(26,36)37/h1,3-4,7-8,14-15,18H,5-6,9-13,16H2,(H,27,35)(H2,28,29,30,31,32)

InChIKey

ZBSPMOBILDLOCV-UHFFFAOYSA-N

Compound name

4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]methyl]benzenesulfonyl fluoride

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]+	539.19838	222.0
[M+Na]+	561.18032	232.6
[M-H]-	537.18382	224.1
[M+NH4]+	556.22492	216.4
[M+K]+	577.15426	219.2
[M+H-H2O]+	521.18836	206.8
[M+HCOO]-	583.18930	224.9
[M+CH3COO]-	597.20495	224.4
[M+Na-2H]-	559.16577	219.2
[M]+	538.19055	215.9
[M]-	538.19165	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.19838

222.0

[M+Na]+

561.18032

232.6

[M-H]-

537.18382

224.1

[M+NH4]+

556.22492

216.4

[M+K]+

577.15426

219.2

[M+H-H2O]+

521.18836

206.8

[M+HCOO]-

583.18930

224.9

[M+CH3COO]-

597.20495

224.4

[M+Na-2H]-

559.16577

219.2

[M]+

538.19055

215.9

[M]-

538.19165

215.9

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

Pf-6808472

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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