PubChemLite - 510760-84-6 (C25H21N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H21N5O3/c1-16(17-8-3-2-4-9-17)27-24(31)19-14-20-23(28-21-11-5-6-12-29(21)25(20)32)30(22(19)26)15-18-10-7-13-33-18/h2-14,16,26H,15H2,1H3,(H,27,31)

InChIKey

WBIIQCOUPMPNLG-UHFFFAOYSA-N

Compound name

7-(furan-2-ylmethyl)-6-imino-2-oxo-N-(1-phenylethyl)-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]+	440.17171	205.2
[M+Na]+	462.15365	214.0
[M-H]-	438.15715	214.6
[M+NH4]+	457.19825	211.6
[M+K]+	478.12759	207.8
[M+H-H2O]+	422.16169	193.2
[M+HCOO]-	484.16263	224.3
[M+CH3COO]-	498.17828	213.9
[M+Na-2H]-	460.13910	209.7
[M]+	439.16388	208.4
[M]-	439.16498	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.17171

205.2

[M+Na]+

462.15365

214.0

[M-H]-

438.15715

214.6

[M+NH4]+

457.19825

211.6

[M+K]+

478.12759

207.8

[M+H-H2O]+

422.16169

193.2

[M+HCOO]-

484.16263

224.3

[M+CH3COO]-

498.17828

213.9

[M+Na-2H]-

460.13910

209.7

[M]+

439.16388

208.4

[M]-

439.16498

208.4

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

510760-84-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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