PubChemLite - 1h-pyrrole-2-carboxamide, 1-cyclopropyl-n-[5-[[[3-(dimethylamino)propyl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]-4-[[[4-(formylamino)-1-methyl-1h-pyrrol-2-yl]carbonyl]amino]- (C26H34N8O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCN(C)C)C)C4CC4)NC=O

InChI

InChI=1S/C26H34N8O4/c1-31(2)9-5-8-27-24(36)21-11-18(14-33(21)4)29-26(38)23-12-19(15-34(23)20-6-7-20)30-25(37)22-10-17(28-16-35)13-32(22)3/h10-16,20H,5-9H2,1-4H3,(H,27,36)(H,28,35)(H,29,38)(H,30,37)

InChIKey

XEJRXNJTTDJAIG-UHFFFAOYSA-N

Compound name

N-[1-cyclopropyl-5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyrrol-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]+	523.27758	216.5
[M+Na]+	545.25952	220.9
[M-H]-	521.26302	229.4
[M+NH4]+	540.30412	218.9
[M+K]+	561.23346	215.6
[M+H-H2O]+	505.26756	208.4
[M+HCOO]-	567.26850	242.1
[M+CH3COO]-	581.28415	260.9
[M+Na-2H]-	543.24497	212.3
[M]+	522.26975	224.7
[M]-	522.27085	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.27758

216.5

[M+Na]+

545.25952

220.9

[M-H]-

521.26302

229.4

[M+NH4]+

540.30412

218.9

[M+K]+

561.23346

215.6

[M+H-H2O]+

505.26756

208.4

[M+HCOO]-

567.26850

242.1

[M+CH3COO]-

581.28415

260.9

[M+Na-2H]-

543.24497

212.3

[M]+

522.26975

224.7

[M]-

522.27085

224.7

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

1h-pyrrole-2-carboxamide, 1-cyclopropyl-n-[5-[[[3-(dimethylamino)propyl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]-4-[[[4-(formylamino)-1-methyl-1h-pyrrol-2-yl]carbonyl]amino]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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