PubChemLite - 510762-14-8 (C20H25N5O3)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C=C(C1=N)C(=O)NCCCOC)C(=O)N3C=CC=C(C3=N2)C

InChI

InChI=1S/C20H25N5O3/c1-4-9-24-16(21)14(19(26)22-8-6-11-28-3)12-15-18(24)23-17-13(2)7-5-10-25(17)20(15)27/h5,7,10,12,21H,4,6,8-9,11H2,1-3H3,(H,22,26)

InChIKey

LRCUGYVDAZXMTF-UHFFFAOYSA-N

Compound name

6-imino-N-(3-methoxypropyl)-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]+	384.20302	194.1
[M+Na]+	406.18496	204.1
[M-H]-	382.18846	196.3
[M+NH4]+	401.22956	203.9
[M+K]+	422.15890	198.1
[M+H-H2O]+	366.19300	183.6
[M+HCOO]-	428.19394	213.7
[M+CH3COO]-	442.20959	229.1
[M+Na-2H]-	404.17041	199.4
[M]+	383.19519	200.5
[M]-	383.19629	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.20302

194.1

[M+Na]+

406.18496

204.1

[M-H]-

382.18846

196.3

[M+NH4]+

401.22956

203.9

[M+K]+

422.15890

198.1

[M+H-H2O]+

366.19300

183.6

[M+HCOO]-

428.19394

213.7

[M+CH3COO]-

442.20959

229.1

[M+Na-2H]-

404.17041

199.4

[M]+

383.19519

200.5

[M]-

383.19629

200.5

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

510762-14-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe