PubChemLite - 510761-36-1 (C24H23N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H23N5O2/c1-4-12-28-20(25)18(23(30)26-16(3)17-10-6-5-7-11-17)14-19-22(28)27-21-15(2)9-8-13-29(21)24(19)31/h4-11,13-14,16,25H,1,12H2,2-3H3,(H,26,30)

InChIKey

MSNYKNAWXSBMNC-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-2-oxo-N-(1-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	202.8
[M+Na]+	436.17440	212.3
[M-H]-	412.17790	208.0
[M+NH4]+	431.21900	210.5
[M+K]+	452.14834	204.2
[M+H-H2O]+	396.18244	191.1
[M+HCOO]-	458.18338	221.1
[M+CH3COO]-	472.19903	211.2
[M+Na-2H]-	434.15985	207.5
[M]+	413.18463	205.2
[M]-	413.18573	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.19246

202.8

[M+Na]+

436.17440

212.3

[M-H]-

412.17790

208.0

[M+NH4]+

431.21900

210.5

[M+K]+

452.14834

204.2

[M+H-H2O]+

396.18244

191.1

[M+HCOO]-

458.18338

221.1

[M+CH3COO]-

472.19903

211.2

[M+Na-2H]-

434.15985

207.5

[M]+

413.18463

205.2

[M]-

413.18573

205.2

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

510761-36-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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