5,3-ab-chmfuppyca (C22H29FN4O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N)NC(=O)C1=NN(C(=C1)C2=CC=C(C=C2)F)CC3CCCCC3

InChI

InChI=1S/C22H29FN4O2/c1-14(2)20(21(24)28)25-22(29)18-12-19(16-8-10-17(23)11-9-16)27(26-18)13-15-6-4-3-5-7-15/h8-12,14-15,20H,3-7,13H2,1-2H3,(H2,24,28)(H,25,29)/t20-/m0/s1

InChIKey

XMZXGVYPIIOHAQ-FQEVSTJZSA-N

Compound name

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3-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]+	401.234726	197.5
[M+Na]+	423.216668	198.9
[M-H]-	399.220174	201.8
[M+NH4]+	418.261273	205.8
[M+K]+	439.190608	194.6
[M+H-H2O]+	383.224710	186.2
[M+HCOO]-	445.225651	211.6
[M+CH3COO]-	459.241301	229.1
[M+Na-2H]-	421.202116	191.4
[M]+	400.22690142	191.2
[M]-	400.22799858	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.234726

197.5

[M+Na]+

423.216668

198.9

[M-H]-

399.220174

201.8

[M+NH4]+

418.261273

205.8

[M+K]+

439.190608

194.6

[M+H-H2O]+

383.224710

186.2

[M+HCOO]-

445.225651

211.6

[M+CH3COO]-

459.241301

229.1

[M+Na-2H]-

421.202116

191.4

[M]+

400.22690142

191.2

[M]-

400.22799858

191.2

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

5,3-ab-chmfuppyca

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe