PubChemLite - Jbi-802 free base (C21H22N4O2)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]1NCC2=CN(N=C2)CC3=CC=C(C=C3)C(=O)NO)C4=CC=CC=C4

InChI

InChI=1S/C21H22N4O2/c26-21(24-27)18-8-6-15(7-9-18)13-25-14-16(12-23-25)11-22-20-10-19(20)17-4-2-1-3-5-17/h1-9,12,14,19-20,22,27H,10-11,13H2,(H,24,26)/t19-,20+/m0/s1

InChIKey

VLTIYMVMEIUCSB-VQTJNVASSA-N

Compound name

N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide

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]+	363.18158	180.5
[M+Na]+	385.16352	187.5
[M-H]-	361.16702	189.8
[M+NH4]+	380.20812	186.0
[M+K]+	401.13746	180.2
[M+H-H2O]+	345.17156	171.0
[M+HCOO]-	407.17250	203.1
[M+CH3COO]-	421.18815	189.7
[M+Na-2H]-	383.14897	183.1
[M]+	362.17375	181.8
[M]-	362.17485	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.18158

180.5

[M+Na]+

385.16352

187.5

[M-H]-

361.16702

189.8

[M+NH4]+

380.20812

186.0

[M+K]+

401.13746

180.2

[M+H-H2O]+

345.17156

171.0

[M+HCOO]-

407.17250

203.1

[M+CH3COO]-

421.18815

189.7

[M+Na-2H]-

383.14897

183.1

[M]+

362.17375

181.8

[M]-

362.17485

181.8

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

Jbi-802 free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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