510761-05-4 (C22H21N5O4)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)CN2C3=C(C=C(C2=N)C(=O)NCC4=CC=CO4)C(=O)N5C=CC=CC5=N3

InChI

InChI=1S/C22H21N5O4/c23-19-16(21(28)24-12-14-5-3-9-30-14)11-17-20(27(19)13-15-6-4-10-31-15)25-18-7-1-2-8-26(18)22(17)29/h1-3,5,7-9,11,15,23H,4,6,10,12-13H2,(H,24,28)

InChIKey

YSKGUEJFZJXOGS-UHFFFAOYSA-N

Compound name

N-(furan-2-ylmethyl)-6-imino-2-oxo-7-(oxolan-2-ylmethyl)-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]+	420.166636	196.1
[M+Na]+	442.148578	204.5
[M-H]-	418.152084	206.3
[M+NH4]+	437.193183	204.1
[M+K]+	458.122518	200.6
[M+H-H2O]+	402.156620	186.2
[M+HCOO]-	464.157561	214.8
[M+CH3COO]-	478.173211	205.7
[M+Na-2H]-	440.134026	198.5
[M]+	419.15881142	199.4
[M]-	419.15990858	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.166636

196.1

[M+Na]+

442.148578

204.5

[M-H]-

418.152084

206.3

[M+NH4]+

437.193183

204.1

[M+K]+

458.122518

200.6

[M+H-H2O]+

402.156620

186.2

[M+HCOO]-

464.157561

214.8

[M+CH3COO]-

478.173211

205.7

[M+Na-2H]-

440.134026

198.5

[M]+

419.15881142

199.4

[M]-

419.15990858

199.4

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

510761-05-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe