510761-58-7 (C25H26N6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26N6O2/c1-16-7-6-12-30-22(16)29-23-20(25(30)33)13-19(24(32)28-18-9-3-2-4-10-18)21(26)31(23)15-17-8-5-11-27-14-17/h5-8,11-14,18,26H,2-4,9-10,15H2,1H3,(H,28,32)

InChIKey

FZIDTGFRCBCPGX-UHFFFAOYSA-N

Compound name

N-cyclohexyl-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]+	443.219006	208.9
[M+Na]+	465.200948	216.0
[M-H]-	441.204454	214.5
[M+NH4]+	460.245553	213.1
[M+K]+	481.174888	207.2
[M+H-H2O]+	425.208990	194.7
[M+HCOO]-	487.209931	222.9
[M+CH3COO]-	501.225581	215.2
[M+Na-2H]-	463.186396	213.7
[M]+	442.21118142	206.3
[M]-	442.21227858	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.219006

208.9

[M+Na]+

465.200948

216.0

[M-H]-

441.204454

214.5

[M+NH4]+

460.245553

213.1

[M+K]+

481.174888

207.2

[M+H-H2O]+

425.208990

194.7

[M+HCOO]-

487.209931

222.9

[M+CH3COO]-

501.225581

215.2

[M+Na-2H]-

463.186396

213.7

[M]+

442.21118142

206.3

[M]-

442.21227858

206.3

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

510761-58-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe