618410-22-3 (C26H22N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)C(=O)NCC5=CC=CC=C5

InChI

InChI=1S/C26H22N6O2/c1-17-7-6-12-31-23(17)30-24-21(26(31)34)13-20(25(33)29-15-18-8-3-2-4-9-18)22(27)32(24)16-19-10-5-11-28-14-19/h2-14,27H,15-16H2,1H3,(H,29,33)

InChIKey

KGOIRGRCXMQFPT-UHFFFAOYSA-N

Compound name

N-benzyl-6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-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]+	451.187696	212.1
[M+Na]+	473.169638	221.6
[M-H]-	449.173144	218.8
[M+NH4]+	468.214243	216.1
[M+K]+	489.143578	212.1
[M+H-H2O]+	433.177680	197.9
[M+HCOO]-	495.178621	229.8
[M+CH3COO]-	509.194271	219.4
[M+Na-2H]-	471.155086	219.3
[M]+	450.17987142	213.8
[M]-	450.18096858	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.187696

212.1

[M+Na]+

473.169638

221.6

[M-H]-

449.173144

218.8

[M+NH4]+

468.214243

216.1

[M+K]+

489.143578

212.1

[M+H-H2O]+

433.177680

197.9

[M+HCOO]-

495.178621

229.8

[M+CH3COO]-

509.194271

219.4

[M+Na-2H]-

471.155086

219.3

[M]+

450.17987142

213.8

[M]-

450.18096858

213.8

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

618410-22-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe