PubChemLite - 499116-69-7 (C20H17N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H17N5O3/c1-2-8-22-19(26)14-11-15-18(23-16-7-3-4-9-24(16)20(15)27)25(17(14)21)12-13-6-5-10-28-13/h2-7,9-11,21H,1,8,12H2,(H,22,26)

InChIKey

MQDBGSHIZHWNDA-UHFFFAOYSA-N

Compound name

7-(furan-2-ylmethyl)-6-imino-2-oxo-N-prop-2-enyl-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]+	376.14043	188.9
[M+Na]+	398.12237	199.6
[M-H]-	374.12587	195.5
[M+NH4]+	393.16697	198.8
[M+K]+	414.09631	193.4
[M+H-H2O]+	358.13041	178.4
[M+HCOO]-	420.13135	209.9
[M+CH3COO]-	434.14700	199.2
[M+Na-2H]-	396.10782	194.7
[M]+	375.13260	193.1
[M]-	375.13370	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.14043

188.9

[M+Na]+

398.12237

199.6

[M-H]-

374.12587

195.5

[M+NH4]+

393.16697

198.8

[M+K]+

414.09631

193.4

[M+H-H2O]+

358.13041

178.4

[M+HCOO]-

420.13135

209.9

[M+CH3COO]-

434.14700

199.2

[M+Na-2H]-

396.10782

194.7

[M]+

375.13260

193.1

[M]-

375.13370

193.1

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

499116-69-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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