PubChemLite - 510760-74-4 (C23H19N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)C(=O)NCC5=CC=CO5)C=C1

InChI

InChI=1S/C23H19N5O4/c1-14-6-7-19-26-21-18(23(30)27(19)12-14)10-17(22(29)25-11-15-4-2-8-31-15)20(24)28(21)13-16-5-3-9-32-16/h2-10,12,24H,11,13H2,1H3,(H,25,29)

InChIKey

SNXWDPLAXCMDSI-UHFFFAOYSA-N

Compound name

N,7-bis(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]+	430.15098	201.7
[M+Na]+	452.13292	213.3
[M-H]-	428.13642	213.4
[M+NH4]+	447.17752	209.7
[M+K]+	468.10686	208.9
[M+H-H2O]+	412.14096	191.8
[M+HCOO]-	474.14190	224.0
[M+CH3COO]-	488.15755	212.5
[M+Na-2H]-	450.11837	205.3
[M]+	429.14315	209.7
[M]-	429.14425	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.15098

201.7

[M+Na]+

452.13292

213.3

[M-H]-

428.13642

213.4

[M+NH4]+

447.17752

209.7

[M+K]+

468.10686

208.9

[M+H-H2O]+

412.14096

191.8

[M+HCOO]-

474.14190

224.0

[M+CH3COO]-

488.15755

212.5

[M+Na-2H]-

450.11837

205.3

[M]+

429.14315

209.7

[M]-

429.14425

209.7

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

510760-74-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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