Mls001221260 (C26H27N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC=CC=C4)C(=O)NC5CCCC5

InChI

InChI=1S/C26H27N5O2/c1-17-8-7-14-31-23(17)29-24-21(26(31)33)16-20(25(32)28-19-11-5-6-12-19)22(27)30(24)15-13-18-9-3-2-4-10-18/h2-4,7-10,14,16,19,27H,5-6,11-13,15H2,1H3,(H,28,32)

InChIKey

NGBJLEBDOLJKNS-UHFFFAOYSA-N

Compound name

N-cyclopentyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-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]+	442.223736	207.4
[M+Na]+	464.205678	214.9
[M-H]-	440.209184	215.3
[M+NH4]+	459.250283	215.3
[M+K]+	480.179618	206.5
[M+H-H2O]+	424.213720	195.1
[M+HCOO]-	486.214661	225.1
[M+CH3COO]-	500.230311	215.1
[M+Na-2H]-	462.191126	209.4
[M]+	441.21591142	207.1
[M]-	441.21700858	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.223736

207.4

[M+Na]+

464.205678

214.9

[M-H]-

440.209184

215.3

[M+NH4]+

459.250283

215.3

[M+K]+

480.179618

206.5

[M+H-H2O]+

424.213720

195.1

[M+HCOO]-

486.214661

225.1

[M+CH3COO]-

500.230311

215.1

[M+Na-2H]-

462.191126

209.4

[M]+

441.21591142

207.1

[M]-

441.21700858

207.1

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

Mls001221260

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe