PubChemLite - 618077-84-2 (C21H26N6O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C1=N)C(=O)NCCN3CCOCC3)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C21H26N6O3/c1-3-26-17(22)15(20(28)23-6-8-25-9-11-30-12-10-25)13-16-19(26)24-18-14(2)5-4-7-27(18)21(16)29/h4-5,7,13,22H,3,6,8-12H2,1-2H3,(H,23,28)

InChIKey

ARFSPLHGBKDGRM-UHFFFAOYSA-N

Compound name

7-ethyl-6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-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]+	411.21391	203.0
[M+Na]+	433.19585	211.1
[M-H]-	409.19935	206.7
[M+NH4]+	428.24045	208.1
[M+K]+	449.16979	205.2
[M+H-H2O]+	393.20389	190.4
[M+HCOO]-	455.20483	216.8
[M+CH3COO]-	469.22048	210.3
[M+Na-2H]-	431.18130	207.5
[M]+	410.20608	203.9
[M]-	410.20718	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.21391

203.0

[M+Na]+

433.19585

211.1

[M-H]-

409.19935

206.7

[M+NH4]+

428.24045

208.1

[M+K]+

449.16979

205.2

[M+H-H2O]+

393.20389

190.4

[M+HCOO]-

455.20483

216.8

[M+CH3COO]-

469.22048

210.3

[M+Na-2H]-

431.18130

207.5

[M]+

410.20608

203.9

[M]-

410.20718

203.9

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

618077-84-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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