PubChemLite - Pim447 (C24H23F3N4O)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H](C[C@H](C1)N)C2=C(C=NC=C2)NC(=O)C3=NC(=C(C=C3)F)C4=C(C=CC=C4F)F

InChI

InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1

InChIKey

VRQXRVAKPDCRCI-ZNMIVQPWSA-N

Compound name

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-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]+	441.18968	209.3
[M+Na]+	463.17162	215.9
[M-H]-	439.17512	214.7
[M+NH4]+	458.21622	214.6
[M+K]+	479.14556	207.3
[M+H-H2O]+	423.17966	194.1
[M+HCOO]-	485.18060	223.0
[M+CH3COO]-	499.19625	215.5
[M+Na-2H]-	461.15707	205.8
[M]+	440.18185	200.8
[M]-	440.18295	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.18968

209.3

[M+Na]+

463.17162

215.9

[M-H]-

439.17512

214.7

[M+NH4]+

458.21622

214.6

[M+K]+

479.14556

207.3

[M+H-H2O]+

423.17966

194.1

[M+HCOO]-

485.18060

223.0

[M+CH3COO]-

499.19625

215.5

[M+Na-2H]-

461.15707

205.8

[M]+

440.18185

200.8

[M]-

440.18295

200.8

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

Pim447

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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