510760-90-4 (C22H21N5O3)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5=CC=CO5

InChI

InChI=1S/C22H21N5O3/c23-19-16(21(28)24-14-6-1-2-7-14)12-17-20(27(19)13-15-8-5-11-30-15)25-18-9-3-4-10-26(18)22(17)29/h3-5,8-12,14,23H,1-2,6-7,13H2,(H,24,28)

InChIKey

PBXIRFQPBGQPOK-UHFFFAOYSA-N

Compound name

N-cyclopentyl-7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-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]+	404.171706	192.1
[M+Na]+	426.153648	200.5
[M-H]-	402.157154	201.7
[M+NH4]+	421.198253	202.1
[M+K]+	442.127588	195.0
[M+H-H2O]+	386.161690	181.9
[M+HCOO]-	448.162631	211.7
[M+CH3COO]-	462.178281	201.8
[M+Na-2H]-	424.139096	194.3
[M]+	403.16388142	193.4
[M]-	403.16497858	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.171706

192.1

[M+Na]+

426.153648

200.5

[M-H]-

402.157154

201.7

[M+NH4]+

421.198253

202.1

[M+K]+

442.127588

195.0

[M+H-H2O]+

386.161690

181.9

[M+HCOO]-

448.162631

211.7

[M+CH3COO]-

462.178281

201.8

[M+Na-2H]-

424.139096

194.3

[M]+

403.16388142

193.4

[M]-

403.16497858

193.4

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

510760-90-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe