PubChemLite - 618383-59-8 (C21H24N6O3)

Structural Information

Molecular Formula

SMILES

C=CCN1C2=C(C=C(C1=N)C(=O)NCCN3CCOCC3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C21H24N6O3/c1-2-7-27-18(22)15(20(28)23-6-9-25-10-12-30-13-11-25)14-16-19(27)24-17-5-3-4-8-26(17)21(16)29/h2-5,8,14,22H,1,6-7,9-13H2,(H,23,28)

InChIKey

BFKJCNAUCRLLCO-UHFFFAOYSA-N

Compound name

6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-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]+	409.19826	197.7
[M+Na]+	431.18020	211.3
[M+NH4]+	426.22480	202.0
[M+K]+	447.15414	204.4
[M-H]-	407.18370	201.6
[M+Na-2H]-	429.16565	202.0
[M]+	408.19043	200.4
[M]-	408.19153	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.19826

197.7

[M+Na]+

431.18020

211.3

[M+NH4]+

426.22480

202.0

[M+K]+

447.15414

204.4

[M-H]-

407.18370

201.6

[M+Na-2H]-

429.16565

202.0

[M]+

408.19043

200.4

[M]-

408.19153

200.4

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

618383-59-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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