PubChemLite - 609794-53-8 (C28H32N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCCN4CCOCC4)C(=O)NC(C)C5=CC=CC=C5

InChI

InChI=1S/C28H32N6O3/c1-19-8-6-12-34-25(19)31-26-23(28(34)36)18-22(27(35)30-20(2)21-9-4-3-5-10-21)24(29)33(26)13-7-11-32-14-16-37-17-15-32/h3-6,8-10,12,18,20,29H,7,11,13-17H2,1-2H3,(H,30,35)

InChIKey

AKESOGUSCBNDIW-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-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]+	501.26088	225.7
[M+Na]+	523.24282	231.0
[M-H]-	499.24632	231.6
[M+NH4]+	518.28742	226.0
[M+K]+	539.21676	224.2
[M+H-H2O]+	483.25086	210.9
[M+HCOO]-	545.25180	236.9
[M+CH3COO]-	559.26745	230.4
[M+Na-2H]-	521.22827	228.1
[M]+	500.25305	225.3
[M]-	500.25415	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.26088

225.7

[M+Na]+

523.24282

231.0

[M-H]-

499.24632

231.6

[M+NH4]+

518.28742

226.0

[M+K]+

539.21676

224.2

[M+H-H2O]+

483.25086

210.9

[M+HCOO]-

545.25180

236.9

[M+CH3COO]-

559.26745

230.4

[M+Na-2H]-

521.22827

228.1

[M]+

500.25305

225.3

[M]-

500.25415

225.3

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

609794-53-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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