PubChemLite - 371144-13-7 (C23H18N6O3)

Structural Information

Molecular Formula

SMILES

C1=CC2=NC3=C(C=C(C(=N)N3CC4=CN=CC=C4)C(=O)NCC5=CC=CO5)C(=O)N2C=C1

InChI

InChI=1S/C23H18N6O3/c24-20-17(22(30)26-13-16-6-4-10-32-16)11-18-21(29(20)14-15-5-3-8-25-12-15)27-19-7-1-2-9-28(19)23(18)31/h1-12,24H,13-14H2,(H,26,30)

InChIKey

RWBPQACMMXFUDA-UHFFFAOYSA-N

Compound name

N-(furan-2-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-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]+	427.15132	200.7
[M+Na]+	449.13326	210.7
[M-H]-	425.13676	209.0
[M+NH4]+	444.17786	206.3
[M+K]+	465.10720	203.8
[M+H-H2O]+	409.14130	188.1
[M+HCOO]-	471.14224	220.0
[M+CH3COO]-	485.15789	209.6
[M+Na-2H]-	447.11871	207.2
[M]+	426.14349	204.2
[M]-	426.14459	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.15132

200.7

[M+Na]+

449.13326

210.7

[M-H]-

425.13676

209.0

[M+NH4]+

444.17786

206.3

[M+K]+

465.10720

203.8

[M+H-H2O]+

409.14130

188.1

[M+HCOO]-

471.14224

220.0

[M+CH3COO]-

485.15789

209.6

[M+Na-2H]-

447.11871

207.2

[M]+

426.14349

204.2

[M]-

426.14459

204.2

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

371144-13-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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