510761-25-8 (C20H17N5O3)

Structural Information

Molecular Formula

SMILES

C=CCN1C2=C(C=C(C1=N)C(=O)NCC3=CC=CO3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C20H17N5O3/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/h2-7,9-11,21H,1,8,12H2,(H,22,26)

InChIKey

VEJXBZWZSFHFHC-UHFFFAOYSA-N

Compound name

N-(furan-2-ylmethyl)-6-imino-2-oxo-7-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]+	376.140426	188.9
[M+Na]+	398.122368	199.6
[M-H]-	374.125874	195.5
[M+NH4]+	393.166973	198.8
[M+K]+	414.096308	193.4
[M+H-H2O]+	358.130410	178.4
[M+HCOO]-	420.131351	209.9
[M+CH3COO]-	434.147001	199.2
[M+Na-2H]-	396.107816	194.7
[M]+	375.13260142	193.1
[M]-	375.13369858	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.140426

188.9

[M+Na]+

398.122368

199.6

[M-H]-

374.125874

195.5

[M+NH4]+

393.166973

198.8

[M+K]+

414.096308

193.4

[M+H-H2O]+

358.130410

178.4

[M+HCOO]-

420.131351

209.9

[M+CH3COO]-

434.147001

199.2

[M+Na-2H]-

396.107816

194.7

[M]+

375.13260142

193.1

[M]-

375.13369858

193.1

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

510761-25-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe