PubChemLite - 510761-84-9 (C27H30N6O3)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCCN2C3=C(C=C(C2=N)C(=O)NCCC4=CC=CC=C4)C(=O)N5C=CC=CC5=N3

InChI

InChI=1S/C27H30N6O3/c28-24-21(26(34)29-11-10-20-7-2-1-3-8-20)19-22-25(30-23-9-4-5-13-32(23)27(22)35)33(24)14-6-12-31-15-17-36-18-16-31/h1-5,7-9,13,19,28H,6,10-12,14-18H2,(H,29,34)

InChIKey

MYQMLIGHBQDVAW-UHFFFAOYSA-N

Compound name

6-imino-7-(3-morpholin-4-ylpropyl)-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	219.5
[M+Na]+	509.22717	224.8
[M-H]-	485.23067	225.0
[M+NH4]+	504.27177	220.2
[M+K]+	525.20111	217.4
[M+H-H2O]+	469.23521	204.4
[M+HCOO]-	531.23615	232.1
[M+CH3COO]-	545.25180	224.5
[M+Na-2H]-	507.21262	224.3
[M]+	486.23740	218.9
[M]-	486.23850	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.24523

219.5

[M+Na]+

509.22717

224.8

[M-H]-

485.23067

225.0

[M+NH4]+

504.27177

220.2

[M+K]+

525.20111

217.4

[M+H-H2O]+

469.23521

204.4

[M+HCOO]-

531.23615

232.1

[M+CH3COO]-

545.25180

224.5

[M+Na-2H]-

507.21262

224.3

[M]+

486.23740

218.9

[M]-

486.23850

218.9

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

510761-84-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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