PubChemLite - 371129-69-0 (C20H19N5O3)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C=C(C1=N)C(=O)NCC3=CC=CO3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C20H19N5O3/c1-2-8-25-17(21)14(19(26)22-12-13-6-5-10-28-13)11-15-18(25)23-16-7-3-4-9-24(16)20(15)27/h3-7,9-11,21H,2,8,12H2,1H3,(H,22,26)

InChIKey

UITNGTPBIXGGAG-UHFFFAOYSA-N

Compound name

N-(furan-2-ylmethyl)-6-imino-2-oxo-7-propyl-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	189.6
[M+Na]+	400.13802	200.1
[M-H]-	376.14152	196.2
[M+NH4]+	395.18262	199.5
[M+K]+	416.11196	194.5
[M+H-H2O]+	360.14606	179.1
[M+HCOO]-	422.14700	210.5
[M+CH3COO]-	436.16265	199.9
[M+Na-2H]-	398.12347	195.5
[M]+	377.14825	194.6
[M]-	377.14935	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.15608

189.6

[M+Na]+

400.13802

200.1

[M-H]-

376.14152

196.2

[M+NH4]+

395.18262

199.5

[M+K]+

416.11196

194.5

[M+H-H2O]+

360.14606

179.1

[M+HCOO]-

422.14700

210.5

[M+CH3COO]-

436.16265

199.9

[M+Na-2H]-

398.12347

195.5

[M]+

377.14825

194.6

[M]-

377.14935

194.6

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

371129-69-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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