510762-80-8 (C25H27N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCCOC)C(=O)NC(C)C4=CC=CC=C4

InChI

InChI=1S/C25H27N5O3/c1-16-9-7-12-30-22(16)28-23-20(25(30)32)15-19(21(26)29(23)13-8-14-33-3)24(31)27-17(2)18-10-5-4-6-11-18/h4-7,9-12,15,17,26H,8,13-14H2,1-3H3,(H,27,31)

InChIKey

WBBLIBOFWCCUAI-UHFFFAOYSA-N

Compound name

6-imino-7-(3-methoxypropyl)-11-methyl-2-oxo-N-(1-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]+	446.218676	210.7
[M+Na]+	468.200618	219.0
[M-H]-	444.204124	215.7
[M+NH4]+	463.245223	217.0
[M+K]+	484.174558	212.2
[M+H-H2O]+	428.208660	198.4
[M+HCOO]-	490.209601	228.6
[M+CH3COO]-	504.225251	240.8
[M+Na-2H]-	466.186066	215.0
[M]+	445.21085142	215.3
[M]-	445.21194858	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.218676

210.7

[M+Na]+

468.200618

219.0

[M-H]-

444.204124

215.7

[M+NH4]+

463.245223

217.0

[M+K]+

484.174558

212.2

[M+H-H2O]+

428.208660

198.4

[M+HCOO]-

490.209601

228.6

[M+CH3COO]-

504.225251

240.8

[M+Na-2H]-

466.186066

215.0

[M]+

445.21085142

215.3

[M]-

445.21194858

215.3

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

510762-80-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe