PubChemLite - 618383-61-2 (C23H28N6O4)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)CN2C3=C(C=C(C2=N)C(=O)NCCN4CCOCC4)C(=O)N5C=CC=CC5=N3

InChI

InChI=1S/C23H28N6O4/c24-20-17(22(30)25-6-8-27-9-12-32-13-10-27)14-18-21(29(20)15-16-4-3-11-33-16)26-19-5-1-2-7-28(19)23(18)31/h1-2,5,7,14,16,24H,3-4,6,8-13,15H2,(H,25,30)

InChIKey

ULPHFNVFGLADDT-UHFFFAOYSA-N

Compound name

6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-7-(oxolan-2-ylmethyl)-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]+	453.22448	207.4
[M+Na]+	475.20642	212.5
[M-H]-	451.20992	214.1
[M+NH4]+	470.25102	210.2
[M+K]+	491.18036	208.1
[M+H-H2O]+	435.21446	194.6
[M+HCOO]-	497.21540	218.9
[M+CH3COO]-	511.23105	213.6
[M+Na-2H]-	473.19187	209.1
[M]+	452.21665	206.0
[M]-	452.21775	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.22448

207.4

[M+Na]+

475.20642

212.5

[M-H]-

451.20992

214.1

[M+NH4]+

470.25102

210.2

[M+K]+

491.18036

208.1

[M+H-H2O]+

435.21446

194.6

[M+HCOO]-

497.21540

218.9

[M+CH3COO]-

511.23105

213.6

[M+Na-2H]-

473.19187

209.1

[M]+

452.21665

206.0

[M]-

452.21775

206.0

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

618383-61-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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