PubChemLite - 371133-25-4 (C22H20N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC=CC=C4)C(=O)OC

InChI

InChI=1S/C22H20N4O3/c1-14-7-6-11-26-19(14)24-20-17(21(26)27)13-16(22(28)29-2)18(23)25(20)12-10-15-8-4-3-5-9-15/h3-9,11,13,23H,10,12H2,1-2H3

InChIKey

ZURGZMBHJXAHTP-UHFFFAOYSA-N

Compound name

methyl 6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

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]+	389.16081	195.2
[M+Na]+	411.14275	206.2
[M-H]-	387.14625	200.6
[M+NH4]+	406.18735	204.3
[M+K]+	427.11669	199.1
[M+H-H2O]+	371.15079	183.3
[M+HCOO]-	433.15173	214.0
[M+CH3COO]-	447.16738	204.8
[M+Na-2H]-	409.12820	201.1
[M]+	388.15298	200.0
[M]-	388.15408	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.16081

195.2

[M+Na]+

411.14275

206.2

[M-H]-

387.14625

200.6

[M+NH4]+

406.18735

204.3

[M+K]+

427.11669

199.1

[M+H-H2O]+

371.15079

183.3

[M+HCOO]-

433.15173

214.0

[M+CH3COO]-

447.16738

204.8

[M+Na-2H]-

409.12820

201.1

[M]+

388.15298

200.0

[M]-

388.15408

200.0

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

371133-25-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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