PubChemLite - 2421198-78-7 (C21H26N8O)

Structural Information

Molecular Formula

SMILES

CC(C)N1C=NN=C1C2=NC(=CC=C2)N3CC4=C(N=C(C=C4C3=O)N(C)C)CNC

InChI

InChI=1S/C21H26N8O/c1-13(2)29-12-23-26-20(29)16-7-6-8-18(24-16)28-11-15-14(21(28)30)9-19(27(4)5)25-17(15)10-22-3/h6-9,12-13,22H,10-11H2,1-5H3

InChIKey

YTUDJKCCACKHLG-UHFFFAOYSA-N

Compound name

6-(dimethylamino)-4-(methylaminomethyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-3H-pyrrolo[3,4-c]pyridin-1-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]+	407.23024	197.1
[M+Na]+	429.21218	209.2
[M+NH4]+	424.25678	201.6
[M+K]+	445.18612	207.8
[M-H]-	405.21568	200.4
[M+Na-2H]-	427.19763	202.9
[M]+	406.22241	199.5
[M]-	406.22351	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.23024

197.1

[M+Na]+

429.21218

209.2

[M+NH4]+

424.25678

201.6

[M+K]+

445.18612

207.8

[M-H]-

405.21568

200.4

[M+Na-2H]-

427.19763

202.9

[M]+

406.22241

199.5

[M]-

406.22351

199.5

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

2421198-78-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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