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	200.6
[M+Na]+	429.21218	208.8
[M-H]-	405.21568	206.7
[M+NH4]+	424.25678	208.1
[M+K]+	445.18612	203.3
[M+H-H2O]+	389.22022	188.6
[M+HCOO]-	451.22116	217.6
[M+CH3COO]-	465.23681	208.9
[M+Na-2H]-	427.19763	198.8
[M]+	406.22241	204.0
[M]-	406.22351	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.23024

200.6

[M+Na]+

429.21218

208.8

[M-H]-

405.21568

206.7

[M+NH4]+

424.25678

208.1

[M+K]+

445.18612

203.3

[M+H-H2O]+

389.22022

188.6

[M+HCOO]-

451.22116

217.6

[M+CH3COO]-

465.23681

208.9

[M+Na-2H]-

427.19763

198.8

[M]+

406.22241

204.0

[M]-

406.22351

204.0

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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