PubChemLite - 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]+	443.21901	208.9
[M+Na]+	465.20095	216.0
[M-H]-	441.20445	214.5
[M+NH4]+	460.24555	213.1
[M+K]+	481.17489	207.2
[M+H-H2O]+	425.20899	194.7
[M+HCOO]-	487.20993	222.9
[M+CH3COO]-	501.22558	215.2
[M+Na-2H]-	463.18640	213.7
[M]+	442.21118	206.3
[M]-	442.21228	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.21901

208.9

[M+Na]+

465.20095

216.0

[M-H]-

441.20445

214.5

[M+NH4]+

460.24555

213.1

[M+K]+

481.17489

207.2

[M+H-H2O]+

425.20899

194.7

[M+HCOO]-

487.20993

222.9

[M+CH3COO]-

501.22558

215.2

[M+Na-2H]-

463.18640

213.7

[M]+

442.21118

206.3

[M]-

442.21228

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

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