PubChemLite - 618077-68-2 (C24H25N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H25N5O3/c1-15-8-7-11-29-21(15)27-22-19(24(29)31)14-18(20(25)28(22)12-13-32-3)23(30)26-16(2)17-9-5-4-6-10-17/h4-11,14,16,25H,12-13H2,1-3H3,(H,26,30)

InChIKey

IVIPYOMRRZJNAG-UHFFFAOYSA-N

Compound name

6-imino-7-(2-methoxyethyl)-11-methyl-2-oxo-N-(1-phenylethyl)-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]+	432.20302	206.4
[M+Na]+	454.18496	215.2
[M-H]-	430.18846	211.5
[M+NH4]+	449.22956	213.3
[M+K]+	470.15890	208.5
[M+H-H2O]+	414.19300	194.3
[M+HCOO]-	476.19394	224.6
[M+CH3COO]-	490.20959	237.9
[M+Na-2H]-	452.17041	211.2
[M]+	431.19519	210.7
[M]-	431.19629	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.20302

206.4

[M+Na]+

454.18496

215.2

[M-H]-

430.18846

211.5

[M+NH4]+

449.22956

213.3

[M+K]+

470.15890

208.5

[M+H-H2O]+

414.19300

194.3

[M+HCOO]-

476.19394

224.6

[M+CH3COO]-

490.20959

237.9

[M+Na-2H]-

452.17041

211.2

[M]+

431.19519

210.7

[M]-

431.19629

210.7

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

618077-68-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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