PubChemLite - 510762-82-0 (C24H25N5O3)

Structural Information

Molecular Formula

SMILES

COCCCN1C2=C(C=C(C1=N)C(=O)NCCC3=CC=CC=C3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C24H25N5O3/c1-32-15-7-14-29-21(25)18(23(30)26-12-11-17-8-3-2-4-9-17)16-19-22(29)27-20-10-5-6-13-28(20)24(19)31/h2-6,8-10,13,16,25H,7,11-12,14-15H2,1H3,(H,26,30)

InChIKey

CSRZHFQVBOFVQF-UHFFFAOYSA-N

Compound name

6-imino-7-(3-methoxypropyl)-2-oxo-N-(2-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	205.0
[M+Na]+	454.18496	213.3
[M-H]-	430.18846	209.6
[M+NH4]+	449.22956	211.7
[M+K]+	470.15890	205.9
[M+H-H2O]+	414.19300	192.4
[M+HCOO]-	476.19394	224.2
[M+CH3COO]-	490.20959	212.9
[M+Na-2H]-	452.17041	211.7
[M]+	431.19519	209.4
[M]-	431.19629	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.20302

205.0

[M+Na]+

454.18496

213.3

[M-H]-

430.18846

209.6

[M+NH4]+

449.22956

211.7

[M+K]+

470.15890

205.9

[M+H-H2O]+

414.19300

192.4

[M+HCOO]-

476.19394

224.2

[M+CH3COO]-

490.20959

212.9

[M+Na-2H]-

452.17041

211.7

[M]+

431.19519

209.4

[M]-

431.19629

209.4

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

510762-82-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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