PubChemLite - 618383-66-7 (C25H21N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)C(=O)NCC5=CC=CC=C5)C=C1

InChI

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

InChIKey

VHWGAWAHYBPIAI-UHFFFAOYSA-N

Compound name

N-benzyl-7-(furan-2-ylmethyl)-6-imino-13-methyl-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]+	440.17171	207.0
[M+Na]+	462.15365	217.0
[M-H]-	438.15715	216.6
[M+NH4]+	457.19825	213.7
[M+K]+	478.12759	210.2
[M+H-H2O]+	422.16169	194.9
[M+HCOO]-	484.16263	227.0
[M+CH3COO]-	498.17828	216.1
[M+Na-2H]-	460.13910	211.6
[M]+	439.16388	211.2
[M]-	439.16498	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.17171

207.0

[M+Na]+

462.15365

217.0

[M-H]-

438.15715

216.6

[M+NH4]+

457.19825

213.7

[M+K]+

478.12759

210.2

[M+H-H2O]+

422.16169

194.9

[M+HCOO]-

484.16263

227.0

[M+CH3COO]-

498.17828

216.1

[M+Na-2H]-

460.13910

211.6

[M]+

439.16388

211.2

[M]-

439.16498

211.2

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

618383-66-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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