Mls001034912 (C26H27N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CC=C4)C(=O)NC5CCCCC5

InChI

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

InChIKey

BBYOEVLEAANMRY-UHFFFAOYSA-N

Compound name

7-benzyl-N-cyclohexyl-6-imino-11-methyl-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]+	442.223736	208.2
[M+Na]+	464.205678	214.9
[M-H]-	440.209184	215.0
[M+NH4]+	459.250283	213.9
[M+K]+	480.179618	206.4
[M+H-H2O]+	424.213720	194.6
[M+HCOO]-	486.214661	223.3
[M+CH3COO]-	500.230311	214.9
[M+Na-2H]-	462.191126	212.3
[M]+	441.21591142	205.4
[M]-	441.21700858	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.223736

208.2

[M+Na]+

464.205678

214.9

[M-H]-

440.209184

215.0

[M+NH4]+

459.250283

213.9

[M+K]+

480.179618

206.4

[M+H-H2O]+

424.213720

194.6

[M+HCOO]-

486.214661

223.3

[M+CH3COO]-

500.230311

214.9

[M+Na-2H]-

462.191126

212.3

[M]+

441.21591142

205.4

[M]-

441.21700858

205.4

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

Mls001034912

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe