PubChemLite - Netropsin (C18H26N10O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CN=C(N)N

InChI

InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)

InChIKey

IDBIFFKSXLYUOT-UHFFFAOYSA-N

Compound name

N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-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]+	431.22621	198.9
[M+Na]+	453.20815	200.4
[M-H]-	429.21165	205.2
[M+NH4]+	448.25275	206.8
[M+K]+	469.18209	200.2
[M+H-H2O]+	413.21619	187.6
[M+HCOO]-	475.21713	226.1
[M+CH3COO]-	489.23278	251.7
[M+Na-2H]-	451.19360	196.2
[M]+	430.21838	195.4
[M]-	430.21948	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.22621

198.9

[M+Na]+

453.20815

200.4

[M-H]-

429.21165

205.2

[M+NH4]+

448.25275

206.8

[M+K]+

469.18209

200.2

[M+H-H2O]+

413.21619

187.6

[M+HCOO]-

475.21713

226.1

[M+CH3COO]-

489.23278

251.7

[M+Na-2H]-

451.19360

196.2

[M]+

430.21838

195.4

[M]-

430.21948

195.4

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

Netropsin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe