PubChemLite - 618383-71-4 (C27H30N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCN4CCOCC4)C(=O)NCCC5=CC=CC=C5

InChI

InChI=1S/C27H30N6O3/c1-19-6-5-11-33-24(19)30-25-22(27(33)35)18-21(26(34)29-10-9-20-7-3-2-4-8-20)23(28)32(25)13-12-31-14-16-36-17-15-31/h2-8,11,18,28H,9-10,12-17H2,1H3,(H,29,34)

InChIKey

DMHLIQRBLQALKF-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-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]+	487.24523	221.9
[M+Na]+	509.22717	228.1
[M-H]-	485.23067	227.9
[M+NH4]+	504.27177	222.9
[M+K]+	525.20111	220.7
[M+H-H2O]+	469.23521	207.0
[M+HCOO]-	531.23615	234.5
[M+CH3COO]-	545.25180	227.2
[M+Na-2H]-	507.21262	225.8
[M]+	486.23740	221.8
[M]-	486.23850	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.24523

221.9

[M+Na]+

509.22717

228.1

[M-H]-

485.23067

227.9

[M+NH4]+

504.27177

222.9

[M+K]+

525.20111

220.7

[M+H-H2O]+

469.23521

207.0

[M+HCOO]-

531.23615

234.5

[M+CH3COO]-

545.25180

227.2

[M+Na-2H]-

507.21262

225.8

[M]+

486.23740

221.8

[M]-

486.23850

221.8

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

618383-71-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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