PubChemLite - 510762-72-8 (C22H23N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCCOC)C(=O)NCC4=CC=CO4

InChI

InChI=1S/C22H23N5O4/c1-14-6-3-8-27-19(14)25-20-17(22(27)29)12-16(18(23)26(20)9-5-10-30-2)21(28)24-13-15-7-4-11-31-15/h3-4,6-8,11-12,23H,5,9-10,13H2,1-2H3,(H,24,28)

InChIKey

UANGGHOKKCEYBZ-UHFFFAOYSA-N

Compound name

N-(furan-2-ylmethyl)-6-imino-7-(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]+	422.18230	202.2
[M+Na]+	444.16424	212.2
[M-H]-	420.16774	208.8
[M+NH4]+	439.20884	210.3
[M+K]+	460.13818	207.1
[M+H-H2O]+	404.17228	191.3
[M+HCOO]-	466.17322	222.4
[M+CH3COO]-	480.18887	233.4
[M+Na-2H]-	442.14969	206.4
[M]+	421.17447	209.5
[M]-	421.17557	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.18230

202.2

[M+Na]+

444.16424

212.2

[M-H]-

420.16774

208.8

[M+NH4]+

439.20884

210.3

[M+K]+

460.13818

207.1

[M+H-H2O]+

404.17228

191.3

[M+HCOO]-

466.17322

222.4

[M+CH3COO]-

480.18887

233.4

[M+Na-2H]-

442.14969

206.4

[M]+

421.17447

209.5

[M]-

421.17557

209.5

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

510762-72-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe