PubChemLite - Pf-07104091 (C19H28N6O4)

Structural Information

Molecular Formula

SMILES

CC(C)NC(=O)O[C@@H]1CC[C@@H](C1)C2=CC(=NN2)NC(=O)C3=CC(=NN3C)COC

InChI

InChI=1S/C19H28N6O4/c1-11(2)20-19(27)29-14-6-5-12(7-14)15-9-17(23-22-15)21-18(26)16-8-13(10-28-4)24-25(16)3/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,20,27)(H2,21,22,23,26)/t12-,14+/m0/s1

InChIKey

MTNBRBDFNSGQKB-GXTWGEPZSA-N

Compound name

[(1R,3S)-3-[3-[[5-(methoxymethyl)-2-methylpyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

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]+	405.22448	193.3
[M+Na]+	427.20642	197.3
[M-H]-	403.20992	198.7
[M+NH4]+	422.25102	202.7
[M+K]+	443.18036	195.5
[M+H-H2O]+	387.21446	183.6
[M+HCOO]-	449.21540	212.0
[M+CH3COO]-	463.23105	224.2
[M+Na-2H]-	425.19187	188.0
[M]+	404.21665	195.4
[M]-	404.21775	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.22448

193.3

[M+Na]+

427.20642

197.3

[M-H]-

403.20992

198.7

[M+NH4]+

422.25102

202.7

[M+K]+

443.18036

195.5

[M+H-H2O]+

387.21446

183.6

[M+HCOO]-

449.21540

212.0

[M+CH3COO]-

463.23105

224.2

[M+Na-2H]-

425.19187

188.0

[M]+

404.21665

195.4

[M]-

404.21775

195.4

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

Pf-07104091

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe