PubChemLite - 510762-73-9 (C23H23N5O3)

Structural Information

Molecular Formula

SMILES

COCCCN1C2=C(C=C(C1=N)C(=O)NCC3=CC=CC=C3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C23H23N5O3/c1-31-13-7-12-28-20(24)17(22(29)25-15-16-8-3-2-4-9-16)14-18-21(28)26-19-10-5-6-11-27(19)23(18)30/h2-6,8-11,14,24H,7,12-13,15H2,1H3,(H,25,29)

InChIKey

FZQZXILZTWISQD-UHFFFAOYSA-N

Compound name

N-benzyl-6-imino-7-(3-methoxypropyl)-2-oxo-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]+	418.18736	200.7
[M+Na]+	440.16930	209.5
[M-H]-	416.17280	205.5
[M+NH4]+	435.21390	208.0
[M+K]+	456.14324	202.2
[M+H-H2O]+	400.17734	188.3
[M+HCOO]-	462.17828	220.3
[M+CH3COO]-	476.19393	209.1
[M+Na-2H]-	438.15475	207.9
[M]+	417.17953	204.8
[M]-	417.18063	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.18736

200.7

[M+Na]+

440.16930

209.5

[M-H]-

416.17280

205.5

[M+NH4]+

435.21390

208.0

[M+K]+

456.14324

202.2

[M+H-H2O]+

400.17734

188.3

[M+HCOO]-

462.17828

220.3

[M+CH3COO]-

476.19393

209.1

[M+Na-2H]-

438.15475

207.9

[M]+

417.17953

204.8

[M]-

417.18063

204.8

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

510762-73-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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