510760-75-5 (C24H19N5O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CNC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5=CC=CO5

InChI

InChI=1S/C24H19N5O3/c25-21-18(23(30)26-14-16-7-2-1-3-8-16)13-19-22(29(21)15-17-9-6-12-32-17)27-20-10-4-5-11-28(20)24(19)31/h1-13,25H,14-15H2,(H,26,30)

InChIKey

RZSLKGYJTJOJGE-UHFFFAOYSA-N

Compound name

N-benzyl-7-(furan-2-ylmethyl)-6-imino-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]+	426.156076	200.8
[M+Na]+	448.138018	210.4
[M-H]-	424.141524	210.2
[M+NH4]+	443.182623	207.8
[M+K]+	464.111958	203.7
[M+H-H2O]+	408.146060	188.7
[M+HCOO]-	470.147001	221.2
[M+CH3COO]-	484.162651	210.0
[M+Na-2H]-	446.123466	206.8
[M]+	425.14825142	204.2
[M]-	425.14934858	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.156076

200.8

[M+Na]+

448.138018

210.4

[M-H]-

424.141524

210.2

[M+NH4]+

443.182623

207.8

[M+K]+

464.111958

203.7

[M+H-H2O]+

408.146060

188.7

[M+HCOO]-

470.147001

221.2

[M+CH3COO]-

484.162651

210.0

[M+Na-2H]-

446.123466

206.8

[M]+

425.14825142

204.2

[M]-

425.14934858

204.2

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

510760-75-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe