PubChemLite - 618383-62-3 (C22H28N6O4)

Structural Information

Molecular Formula

SMILES

COCCCN1C2=C(C=C(C1=N)C(=O)NCCN3CCOCC3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C22H28N6O4/c1-31-12-4-8-28-19(23)16(21(29)24-6-9-26-10-13-32-14-11-26)15-17-20(28)25-18-5-2-3-7-27(18)22(17)30/h2-3,5,7,15,23H,4,6,8-14H2,1H3,(H,24,29)

InChIKey

NRLWWVNFDWDZDV-UHFFFAOYSA-N

Compound name

6-imino-7-(3-methoxypropyl)-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]+	441.22448	207.1
[M+Na]+	463.20642	213.3
[M-H]-	439.20992	210.2
[M+NH4]+	458.25102	210.4
[M+K]+	479.18036	208.1
[M+H-H2O]+	423.21446	193.9
[M+HCOO]-	485.21540	220.7
[M+CH3COO]-	499.23105	236.5
[M+Na-2H]-	461.19187	212.2
[M]+	440.21665	209.2
[M]-	440.21775	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.22448

207.1

[M+Na]+

463.20642

213.3

[M-H]-

439.20992

210.2

[M+NH4]+

458.25102

210.4

[M+K]+

479.18036

208.1

[M+H-H2O]+

423.21446

193.9

[M+HCOO]-

485.21540

220.7

[M+CH3COO]-

499.23105

236.5

[M+Na-2H]-

461.19187

212.2

[M]+

440.21665

209.2

[M]-

440.21775

209.2

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

618383-62-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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