PubChemLite - 510762-43-3 (C23H23N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOC)C(=O)NCC4=CC=CC=C4

InChI

InChI=1S/C23H23N5O3/c1-15-7-6-10-28-20(15)26-21-18(23(28)30)13-17(19(24)27(21)11-12-31-2)22(29)25-14-16-8-4-3-5-9-16/h3-10,13,24H,11-12,14H2,1-2H3,(H,25,29)

InChIKey

OBWJIJMITBQPHF-UHFFFAOYSA-N

Compound name

N-benzyl-6-imino-7-(2-methoxyethyl)-11-methyl-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	202.3
[M+Na]+	440.16930	211.9
[M-H]-	416.17280	207.5
[M+NH4]+	435.21390	209.9
[M+K]+	456.14324	204.8
[M+H-H2O]+	400.17734	190.1
[M+HCOO]-	462.17828	221.8
[M+CH3COO]-	476.19393	210.9
[M+Na-2H]-	438.15475	208.6
[M]+	417.17953	206.8
[M]-	417.18063	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.18736

202.3

[M+Na]+

440.16930

211.9

[M-H]-

416.17280

207.5

[M+NH4]+

435.21390

209.9

[M+K]+

456.14324

204.8

[M+H-H2O]+

400.17734

190.1

[M+HCOO]-

462.17828

221.8

[M+CH3COO]-

476.19393

210.9

[M+Na-2H]-

438.15475

208.6

[M]+

417.17953

206.8

[M]-

417.18063

206.8

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

510762-43-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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