PubChemLite - 489424-16-0 (C24H23N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC=C)C(=O)NCCC4=CC=CC=C4

InChI

InChI=1S/C24H23N5O2/c1-3-13-28-20(25)18(23(30)26-12-11-17-9-5-4-6-10-17)15-19-22(28)27-21-16(2)8-7-14-29(21)24(19)31/h3-10,14-15,25H,1,11-13H2,2H3,(H,26,30)

InChIKey

QAOBCSTVPWLHNO-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-2-oxo-N-(2-phenylethyl)-7-prop-2-enyl-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]+	414.19246	203.2
[M+Na]+	436.17440	213.0
[M-H]-	412.17790	208.2
[M+NH4]+	431.21900	210.9
[M+K]+	452.14834	204.2
[M+H-H2O]+	396.18244	191.1
[M+HCOO]-	458.18338	222.4
[M+CH3COO]-	472.19903	211.6
[M+Na-2H]-	434.15985	208.8
[M]+	413.18463	206.0
[M]-	413.18573	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.19246

203.2

[M+Na]+

436.17440

213.0

[M-H]-

412.17790

208.2

[M+NH4]+

431.21900

210.9

[M+K]+

452.14834

204.2

[M+H-H2O]+

396.18244

191.1

[M+HCOO]-

458.18338

222.4

[M+CH3COO]-

472.19903

211.6

[M+Na-2H]-

434.15985

208.8

[M]+

413.18463

206.0

[M]-

413.18573

206.0

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

489424-16-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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