PubChemLite - 488110-73-2 (C21H21N5O3)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C=C(C1=N)C(=O)NCC3=CC=CO3)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C21H21N5O3/c1-3-8-25-17(22)15(20(27)23-12-14-7-5-10-29-14)11-16-19(25)24-18-13(2)6-4-9-26(18)21(16)28/h4-7,9-11,22H,3,8,12H2,1-2H3,(H,23,27)

InChIKey

FDTYTVJVIQWGBF-UHFFFAOYSA-N

Compound name

N-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-7-propyl-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]+	392.17171	195.6
[M+Na]+	414.15365	206.5
[M-H]-	390.15715	202.4
[M+NH4]+	409.19825	205.2
[M+K]+	430.12759	200.7
[M+H-H2O]+	374.16169	185.1
[M+HCOO]-	436.16263	216.1
[M+CH3COO]-	450.17828	205.7
[M+Na-2H]-	412.13910	200.1
[M]+	391.16388	201.3
[M]-	391.16498	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.17171

195.6

[M+Na]+

414.15365

206.5

[M-H]-

390.15715

202.4

[M+NH4]+

409.19825

205.2

[M+K]+

430.12759

200.7

[M+H-H2O]+

374.16169

185.1

[M+HCOO]-

436.16263

216.1

[M+CH3COO]-

450.17828

205.7

[M+Na-2H]-

412.13910

200.1

[M]+

391.16388

201.3

[M]-

391.16498

201.3

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

488110-73-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe