PubChemLite - 2639462-41-0 (C23H21N3O4)

Structural Information

Molecular Formula

SMILES

C1CC(C1)(C2=NC=C(N2)C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChI

InChI=1S/C23H21N3O4/c27-20(28)19-12-24-21(25-19)23(10-5-11-23)26-22(29)30-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,12,18H,5,10-11,13H2,(H,24,25)(H,26,29)(H,27,28)

InChIKey

NEHZHTRJWKQNFS-UHFFFAOYSA-N

Compound name

2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutyl]-1H-imidazole-5-carboxylic acid

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]+	404.16048	194.6
[M+Na]+	426.14242	198.3
[M-H]-	402.14592	201.1
[M+NH4]+	421.18702	201.3
[M+K]+	442.11636	196.3
[M+H-H2O]+	386.15046	181.0
[M+HCOO]-	448.15140	209.4
[M+CH3COO]-	462.16705	202.1
[M+Na-2H]-	424.12787	194.3
[M]+	403.15265	202.6
[M]-	403.15375	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.16048

194.6

[M+Na]+

426.14242

198.3

[M-H]-

402.14592

201.1

[M+NH4]+

421.18702

201.3

[M+K]+

442.11636

196.3

[M+H-H2O]+

386.15046

181.0

[M+HCOO]-

448.15140

209.4

[M+CH3COO]-

462.16705

202.1

[M+Na-2H]-

424.12787

194.3

[M]+

403.15265

202.6

[M]-

403.15375

202.6

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

2639462-41-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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