PubChemLite - Mk-6592 (C25H26ClF2N7O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1)NC2=CC(=NC(=N2)O[C@H]3CCN(C3)C(=O)C4=C(C=CC(=C4)Cl)F)N5CC(C5)(C6CC6)F

InChI

InChI=1S/C25H26ClF2N7O2/c1-14-8-21(33-32-14)29-20-10-22(35-12-25(28,13-35)15-2-3-15)31-24(30-20)37-17-6-7-34(11-17)23(36)18-9-16(26)4-5-19(18)27/h4-5,8-10,15,17H,2-3,6-7,11-13H2,1H3,(H2,29,30,31,32,33)/t17-/m0/s1

InChIKey

SLUHYAXFRJQTGB-KRWDZBQOSA-N

Compound name

(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone

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]+	530.18778	217.9
[M+Na]+	552.16972	224.9
[M-H]-	528.17322	224.5
[M+NH4]+	547.21432	210.6
[M+K]+	568.14366	218.1
[M+H-H2O]+	512.17776	200.2
[M+HCOO]-	574.17870	223.3
[M+CH3COO]-	588.19435	221.8
[M+Na-2H]-	550.15517	210.3
[M]+	529.17995	225.5
[M]-	529.18105	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.18778

217.9

[M+Na]+

552.16972

224.9

[M-H]-

528.17322

224.5

[M+NH4]+

547.21432

210.6

[M+K]+

568.14366

218.1

[M+H-H2O]+

512.17776

200.2

[M+HCOO]-

574.17870

223.3

[M+CH3COO]-

588.19435

221.8

[M+Na-2H]-

550.15517

210.3

[M]+

529.17995

225.5

[M]-

529.18105

225.5

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

Mk-6592

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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