PubChemLite - [1-(4-fluorobenzyl)cyclobutyl]methyl (1s)-1-[oxo(1h-pyrazol-5-ylamino)acetyl]pentylcarbamate (C23H29FN4O4)

Structural Information

Molecular Formula

SMILES

CCCC[C@@H](C(=O)C(=O)NC1=CC=NN1)NC(=O)OCC2(CCC2)CC3=CC=C(C=C3)F

InChI

InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1

InChIKey

QTPYRNAKLBXKNP-SFHVURJKSA-N

Compound name

[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

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]+	445.22458	212.8
[M+Na]+	467.20652	211.2
[M-H]-	443.21002	215.4
[M+NH4]+	462.25112	213.6
[M+K]+	483.18046	211.2
[M+H-H2O]+	427.21456	195.7
[M+HCOO]-	489.21550	226.7
[M+CH3COO]-	503.23115	232.4
[M+Na-2H]-	465.19197	208.6
[M]+	444.21675	219.1
[M]-	444.21785	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.22458

212.8

[M+Na]+

467.20652

211.2

[M-H]-

443.21002

215.4

[M+NH4]+

462.25112

213.6

[M+K]+

483.18046

211.2

[M+H-H2O]+

427.21456

195.7

[M+HCOO]-

489.21550

226.7

[M+CH3COO]-

503.23115

232.4

[M+Na-2H]-

465.19197

208.6

[M]+

444.21675

219.1

[M]-

444.21785

219.1

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

[1-(4-fluorobenzyl)cyclobutyl]methyl (1s)-1-[oxo(1h-pyrazol-5-ylamino)acetyl]pentylcarbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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