PubChemLite - 510761-59-8 (C24H25N7O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)C(=O)N5CCN(CC5)C

InChI

InChI=1S/C24H25N7O2/c1-16-5-4-8-30-21(16)27-22-19(24(30)33)13-18(23(32)29-11-9-28(2)10-12-29)20(25)31(22)15-17-6-3-7-26-14-17/h3-8,13-14,25H,9-12,15H2,1-2H3

InChIKey

JAXWKUHNZQOPOL-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

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]+	444.21425	215.3
[M+Na]+	466.19619	224.5
[M-H]-	442.19969	218.9
[M+NH4]+	461.24079	217.2
[M+K]+	482.17013	214.7
[M+H-H2O]+	426.20423	200.3
[M+HCOO]-	488.20517	225.6
[M+CH3COO]-	502.22082	220.9
[M+Na-2H]-	464.18164	218.6
[M]+	443.20642	214.1
[M]-	443.20752	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.21425

215.3

[M+Na]+

466.19619

224.5

[M-H]-

442.19969

218.9

[M+NH4]+

461.24079

217.2

[M+K]+

482.17013

214.7

[M+H-H2O]+

426.20423

200.3

[M+HCOO]-

488.20517

225.6

[M+CH3COO]-

502.22082

220.9

[M+Na-2H]-

464.18164

218.6

[M]+

443.20642

214.1

[M]-

443.20752

214.1

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

510761-59-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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