PubChemLite - Monoimidazole lexitropsin (C17H25N11O3)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

ZQZPBVXTGJJHBD-UHFFFAOYSA-N

Compound name

N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-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]+	432.22145	195.7
[M+Na]+	454.20339	195.0
[M+NH4]+	449.24799	194.7
[M+K]+	470.17733	200.4
[M-H]-	430.20689	196.1
[M+Na-2H]-	452.18884	195.8
[M]+	431.21362	194.1
[M]-	431.21472	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.22145

195.7

[M+Na]+

454.20339

195.0

[M+NH4]+

449.24799

194.7

[M+K]+

470.17733

200.4

[M-H]-

430.20689

196.1

[M+Na-2H]-

452.18884

195.8

[M]+

431.21362

194.1

[M]-

431.21472

194.1

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

Monoimidazole lexitropsin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe