PubChemLite - Netropsin hydrochloride (C18H26N10O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NCCC(=O)N)NC(=O)C2=CC(=CN2C)N=C(CN=C(N)N)N

InChI

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

InChIKey

DIQXDWAXZNQRKR-UHFFFAOYSA-N

Compound name

4-[[4-[[1-amino-2-(diaminomethylideneamino)ethylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(3-amino-3-oxopropyl)-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	199.0
[M+Na]+	453.20815	200.9
[M-H]-	429.21165	206.2
[M+NH4]+	448.25275	207.3
[M+K]+	469.18209	201.1
[M+H-H2O]+	413.21619	187.5
[M+HCOO]-	475.21713	227.1
[M+CH3COO]-	489.23278	253.1
[M+Na-2H]-	451.19360	195.8
[M]+	430.21838	196.4
[M]-	430.21948	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.22621

199.0

[M+Na]+

453.20815

200.9

[M-H]-

429.21165

206.2

[M+NH4]+

448.25275

207.3

[M+K]+

469.18209

201.1

[M+H-H2O]+

413.21619

187.5

[M+HCOO]-

475.21713

227.1

[M+CH3COO]-

489.23278

253.1

[M+Na-2H]-

451.19360

195.8

[M]+

430.21838

196.4

[M]-

430.21948

196.4

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

Netropsin hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe