PubChemLite - 370582-34-6 (C20H25N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOC)C(=O)NCCCOC

InChI

InChI=1S/C20H25N5O4/c1-13-6-4-8-25-17(13)23-18-15(20(25)27)12-14(16(21)24(18)9-11-29-3)19(26)22-7-5-10-28-2/h4,6,8,12,21H,5,7,9-11H2,1-3H3,(H,22,26)

InChIKey

SJASVSGQOQAMCB-UHFFFAOYSA-N

Compound name

6-imino-7-(2-methoxyethyl)-N-(3-methoxypropyl)-11-methyl-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]+	400.19792	196.4
[M+Na]+	422.17986	206.0
[M-H]-	398.18336	198.5
[M+NH4]+	417.22446	205.4
[M+K]+	438.15380	200.8
[M+H-H2O]+	382.18790	185.7
[M+HCOO]-	444.18884	216.0
[M+CH3COO]-	458.20449	231.4
[M+Na-2H]-	420.16531	201.9
[M]+	399.19009	204.1
[M]-	399.19119	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.19792

196.4

[M+Na]+

422.17986

206.0

[M-H]-

398.18336

198.5

[M+NH4]+

417.22446

205.4

[M+K]+

438.15380

200.8

[M+H-H2O]+

382.18790

185.7

[M+HCOO]-

444.18884

216.0

[M+CH3COO]-

458.20449

231.4

[M+Na-2H]-

420.16531

201.9

[M]+

399.19009

204.1

[M]-

399.19119

204.1

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

370582-34-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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