PubChemLite - 510762-47-7 (C22H22N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOC)C(=O)NCC4=CN=CC=C4

InChI

InChI=1S/C22H22N6O3/c1-14-5-4-8-28-19(14)26-20-17(22(28)30)11-16(18(23)27(20)9-10-31-2)21(29)25-13-15-6-3-7-24-12-15/h3-8,11-12,23H,9-10,13H2,1-2H3,(H,25,29)

InChIKey

CTBXWLIBWHUSRD-UHFFFAOYSA-N

Compound name

6-imino-7-(2-methoxyethyl)-11-methyl-2-oxo-N-(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]+	419.18260	202.9
[M+Na]+	441.16454	213.0
[M-H]-	417.16804	207.0
[M+NH4]+	436.20914	209.1
[M+K]+	457.13848	205.6
[M+H-H2O]+	401.17258	190.3
[M+HCOO]-	463.17352	221.4
[M+CH3COO]-	477.18917	211.2
[M+Na-2H]-	439.14999	209.9
[M]+	418.17477	207.6
[M]-	418.17587	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.18260

202.9

[M+Na]+

441.16454

213.0

[M-H]-

417.16804

207.0

[M+NH4]+

436.20914

209.1

[M+K]+

457.13848

205.6

[M+H-H2O]+

401.17258

190.3

[M+HCOO]-

463.17352

221.4

[M+CH3COO]-

477.18917

211.2

[M+Na-2H]-

439.14999

209.9

[M]+

418.17477

207.6

[M]-

418.17587

207.6

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

510762-47-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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