PubChemLite - Chembl1178318 (C16H24N12O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(N=C1C(=O)NC2=CN(C(=N2)C(=O)NCCC(=N)N)C)NC(=O)CN=C(N)N

InChI

InChI=1S/C16H24N12O3/c1-27-7-10(25-12(27)14(30)21-4-3-8(17)18)26-15(31)13-24-9(6-28(13)2)23-11(29)5-22-16(19)20/h6-7H,3-5H2,1-2H3,(H3,17,18)(H,21,30)(H,23,29)(H,26,31)(H4,19,20,22)

InChIKey

JHPYNYPGTYZEHV-UHFFFAOYSA-N

Compound name

N-[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-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]+	433.21672	195.4
[M+Na]+	455.19866	197.9
[M-H]-	431.20216	200.5
[M+NH4]+	450.24326	201.0
[M+K]+	471.17260	197.8
[M+H-H2O]+	415.20670	183.7
[M+HCOO]-	477.20764	221.2
[M+CH3COO]-	491.22329	251.3
[M+Na-2H]-	453.18411	232.8
[M]+	432.20889	192.6
[M]-	432.20999	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.21672

195.4

[M+Na]+

455.19866

197.9

[M-H]-

431.20216

200.5

[M+NH4]+

450.24326

201.0

[M+K]+

471.17260

197.8

[M+H-H2O]+

415.20670

183.7

[M+HCOO]-

477.20764

221.2

[M+CH3COO]-

491.22329

251.3

[M+Na-2H]-

453.18411

232.8

[M]+

432.20889

192.6

[M]-

432.20999

192.6

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

Chembl1178318

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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