PubChemLite - 618072-31-4 (C20H25N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C(C)C)C(=O)NCCCOC

InChI

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

InChIKey

OJSAJGLDCHIERS-UHFFFAOYSA-N

Compound name

6-imino-N-(3-methoxypropyl)-11-methyl-2-oxo-7-propan-2-yl-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	194.0
[M+Na]+	406.18496	203.7
[M-H]-	382.18846	196.3
[M+NH4]+	401.22956	203.8
[M+K]+	422.15890	198.3
[M+H-H2O]+	366.19300	183.9
[M+HCOO]-	428.19394	212.6
[M+CH3COO]-	442.20959	230.1
[M+Na-2H]-	404.17041	198.3
[M]+	383.19519	199.9
[M]-	383.19629	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.20302

194.0

[M+Na]+

406.18496

203.7

[M-H]-

382.18846

196.3

[M+NH4]+

401.22956

203.8

[M+K]+

422.15890

198.3

[M+H-H2O]+

366.19300

183.9

[M+HCOO]-

428.19394

212.6

[M+CH3COO]-

442.20959

230.1

[M+Na-2H]-

404.17041

198.3

[M]+

383.19519

199.9

[M]-

383.19629

199.9

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

618072-31-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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