PubChemLite - Chembl3302832 (C22H27N9O5)

Structural Information

Molecular Formula

SMILES

CC(CC(=N)N)NC(=O)C1=CC(=CN1C)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)[N+](=O)[O-]

InChI

InChI=1S/C22H27N9O5/c1-12(5-19(23)24)25-20(32)16-6-13(9-28(16)2)26-21(33)17-7-14(10-29(17)3)27-22(34)18-8-15(31(35)36)11-30(18)4/h6-12H,5H2,1-4H3,(H3,23,24)(H,25,32)(H,26,33)(H,27,34)

InChIKey

OZCPSPNOCQNRAP-UHFFFAOYSA-N

Compound name

N-[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-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]+	498.22078	211.6
[M+Na]+	520.20272	212.2
[M-H]-	496.20622	220.5
[M+NH4]+	515.24732	216.8
[M+K]+	536.17666	207.5
[M+H-H2O]+	480.21076	205.9
[M+HCOO]-	542.21170	235.6
[M+CH3COO]-	556.22735	247.1
[M+Na-2H]-	518.18817	210.1
[M]+	497.21295	210.0
[M]-	497.21405	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.22078

211.6

[M+Na]+

520.20272

212.2

[M-H]-

496.20622

220.5

[M+NH4]+

515.24732

216.8

[M+K]+

536.17666

207.5

[M+H-H2O]+

480.21076

205.9

[M+HCOO]-

542.21170

235.6

[M+CH3COO]-

556.22735

247.1

[M+Na-2H]-

518.18817

210.1

[M]+

497.21295

210.0

[M]-

497.21405

210.0

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

Chembl3302832

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe