PubChemLite - 510760-71-1 (C20H19N5O3)

Structural Information

Molecular Formula

SMILES

CCNC(=O)C1=CC2=C(N=C3C=CC(=CN3C2=O)C)N(C1=N)CC4=CC=CO4

InChI

InChI=1S/C20H19N5O3/c1-3-22-19(26)14-9-15-18(25(17(14)21)11-13-5-4-8-28-13)23-16-7-6-12(2)10-24(16)20(15)27/h4-10,21H,3,11H2,1-2H3,(H,22,26)

InChIKey

IJCQKRFZUUXGBK-UHFFFAOYSA-N

Compound name

N-ethyl-7-(furan-2-ylmethyl)-6-imino-13-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]+	378.15608	191.1
[M+Na]+	400.13802	202.5
[M-H]-	376.14152	198.1
[M+NH4]+	395.18262	201.3
[M+K]+	416.11196	196.9
[M+H-H2O]+	360.14606	180.9
[M+HCOO]-	422.14700	212.0
[M+CH3COO]-	436.16265	201.7
[M+Na-2H]-	398.12347	196.1
[M]+	377.14825	196.5
[M]-	377.14935	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.15608

191.1

[M+Na]+

400.13802

202.5

[M-H]-

376.14152

198.1

[M+NH4]+

395.18262

201.3

[M+K]+

416.11196

196.9

[M+H-H2O]+

360.14606

180.9

[M+HCOO]-

422.14700

212.0

[M+CH3COO]-

436.16265

201.7

[M+Na-2H]-

398.12347

196.1

[M]+

377.14825

196.5

[M]-

377.14935

196.5

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

510760-71-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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