PubChemLite - Chembl3301932 (C26H27N9O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NC4=CC=C(C=C4)C(=N)N)C)C)NC=O

InChI

InChI=1S/C26H27N9O4/c1-33-11-17(29-14-36)8-20(33)25(38)31-19-10-22(35(3)13-19)26(39)32-18-9-21(34(2)12-18)24(37)30-16-6-4-15(5-7-16)23(27)28/h4-14H,1-3H3,(H3,27,28)(H,29,36)(H,30,37)(H,31,38)(H,32,39)

InChIKey

GFTLFOIKBJXDLT-UHFFFAOYSA-N

Compound name

N-[5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-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]+	530.22588	220.4
[M+Na]+	552.20782	223.4
[M-H]-	528.21132	233.1
[M+NH4]+	547.25242	225.1
[M+K]+	568.18176	221.0
[M+H-H2O]+	512.21586	209.9
[M+HCOO]-	574.21680	246.1
[M+CH3COO]-	588.23245	263.0
[M+Na-2H]-	550.19327	216.8
[M]+	529.21805	221.7
[M]-	529.21915	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.22588

220.4

[M+Na]+

552.20782

223.4

[M-H]-

528.21132

233.1

[M+NH4]+

547.25242

225.1

[M+K]+

568.18176

221.0

[M+H-H2O]+

512.21586

209.9

[M+HCOO]-

574.21680

246.1

[M+CH3COO]-

588.23245

263.0

[M+Na-2H]-

550.19327

216.8

[M]+

529.21805

221.7

[M]-

529.21915

221.7

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

Chembl3301932

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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