PubChemLite - Pf-07054894 (C24H30N6O4)

Structural Information

Molecular Formula

SMILES

CC1=CN(N=C1[C@@H](C2(CCCC2)C)NC3=C(C(=O)C3=O)NC4=C(C(=NC=C4)C(=O)N(C)C)O)C

InChI

InChI=1S/C24H30N6O4/c1-13-12-30(5)28-15(13)22(24(2)9-6-7-10-24)27-17-16(20(32)21(17)33)26-14-8-11-25-18(19(14)31)23(34)29(3)4/h8,11-12,22,27,31H,6-7,9-10H2,1-5H3,(H,25,26)/t22-/m0/s1

InChIKey

WZBSYWCLIMRAHO-QFIPXVFZSA-N

Compound name

4-[[2-[[(R)-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-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]+	467.24013	216.4
[M+Na]+	489.22207	219.3
[M-H]-	465.22557	226.4
[M+NH4]+	484.26667	218.4
[M+K]+	505.19601	219.9
[M+H-H2O]+	449.23011	200.8
[M+HCOO]-	511.23105	234.8
[M+CH3COO]-	525.24670	246.9
[M+Na-2H]-	487.20752	210.6
[M]+	466.23230	227.1
[M]-	466.23340	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.24013

216.4

[M+Na]+

489.22207

219.3

[M-H]-

465.22557

226.4

[M+NH4]+

484.26667

218.4

[M+K]+

505.19601

219.9

[M+H-H2O]+

449.23011

200.8

[M+HCOO]-

511.23105

234.8

[M+CH3COO]-

525.24670

246.9

[M+Na-2H]-

487.20752

210.6

[M]+

466.23230

227.1

[M]-

466.23340

227.1

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

Pf-07054894

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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