PubChemLite - Chembl1183041 (C17H25N11O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H25N11O3/c1-27-7-9(24-13(29)6-23-17(20)21)5-10(27)15(30)26-12-8-28(2)14(25-12)16(31)22-4-3-11(18)19/h5,7-8H,3-4,6H2,1-2H3,(H3,18,19)(H,22,31)(H,24,29)(H,26,30)(H4,20,21,23)

InChIKey

DNGYUWYULLLFEN-UHFFFAOYSA-N

Compound name

N-(3-amino-3-iminopropyl)-4-[[4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carbonyl]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]+	432.22145	197.1
[M+Na]+	454.20339	199.1
[M-H]-	430.20689	202.8
[M+NH4]+	449.24799	203.8
[M+K]+	470.17733	199.0
[M+H-H2O]+	414.21143	185.5
[M+HCOO]-	476.21237	223.6
[M+CH3COO]-	490.22802	251.5
[M+Na-2H]-	452.18884	195.5
[M]+	431.21362	194.0
[M]-	431.21472	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.22145

197.1

[M+Na]+

454.20339

199.1

[M-H]-

430.20689

202.8

[M+NH4]+

449.24799

203.8

[M+K]+

470.17733

199.0

[M+H-H2O]+

414.21143

185.5

[M+HCOO]-

476.21237

223.6

[M+CH3COO]-

490.22802

251.5

[M+Na-2H]-

452.18884

195.5

[M]+

431.21362

194.0

[M]-

431.21472

194.0

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

Chembl1183041

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe