PubChemLite - N-[3-(dimethylamino)propyl]-2-({[4-({[4-(formylamino)-1-methyl-1h-pyrrol-2-yl]carbonyl}amino)-1-methyl-1h-pyrrol-2-yl]carbonyl}amino)-5-isopropyl-1,3-thiazole-4-carboxamide (C25H34N8O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N=C(S1)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC=O)C(=O)NCCCN(C)C

InChI

InChI=1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)

InChIKey

VDYCDKRATGWFDA-UHFFFAOYSA-N

Compound name

N-[3-(dimethylamino)propyl]-2-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-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]+	543.24968	231.0
[M+Na]+	565.23162	233.9
[M-H]-	541.23512	241.2
[M+NH4]+	560.27622	237.5
[M+K]+	581.20556	232.4
[M+H-H2O]+	525.23966	221.7
[M+HCOO]-	587.24060	250.8
[M+CH3COO]-	601.25625	263.6
[M+Na-2H]-	563.21707	224.3
[M]+	542.24185	239.5
[M]-	542.24295	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.24968

231.0

[M+Na]+

565.23162

233.9

[M-H]-

541.23512

241.2

[M+NH4]+

560.27622

237.5

[M+K]+

581.20556

232.4

[M+H-H2O]+

525.23966

221.7

[M+HCOO]-

587.24060

250.8

[M+CH3COO]-

601.25625

263.6

[M+Na-2H]-

563.21707

224.3

[M]+

542.24185

239.5

[M]-

542.24295

239.5

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

N-[3-(dimethylamino)propyl]-2-({[4-({[4-(formylamino)-1-methyl-1h-pyrrol-2-yl]carbonyl}amino)-1-methyl-1h-pyrrol-2-yl]carbonyl}amino)-5-isopropyl-1,3-thiazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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