PubChemLite - Schembl1843600 (C28H39N7O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(S1)NC=O)C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCN(C)C)C)CCC(C)C

InChI

InChI=1S/C28H39N7O4S/c1-18(2)8-11-35-16-21(31-26(37)22-14-25(30-17-36)40-19(22)3)13-24(35)28(39)32-20-12-23(34(6)15-20)27(38)29-9-7-10-33(4)5/h12-18H,7-11H2,1-6H3,(H,29,38)(H,30,36)(H,31,37)(H,32,39)

InChIKey

XYIPAQXVZZGZIV-UHFFFAOYSA-N

Compound name

N-[3-(dimethylamino)propyl]-4-[[4-[(5-formamido-2-methylthiophene-3-carbonyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]-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]+	570.28572	241.1
[M+Na]+	592.26766	242.6
[M-H]-	568.27116	251.6
[M+NH4]+	587.31226	247.6
[M+K]+	608.24160	240.7
[M+H-H2O]+	552.27570	231.7
[M+HCOO]-	614.27664	260.9
[M+CH3COO]-	628.29229	269.3
[M+Na-2H]-	590.25311	232.9
[M]+	569.27789	249.9
[M]-	569.27899	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.28572

241.1

[M+Na]+

592.26766

242.6

[M-H]-

568.27116

251.6

[M+NH4]+

587.31226

247.6

[M+K]+

608.24160

240.7

[M+H-H2O]+

552.27570

231.7

[M+HCOO]-

614.27664

260.9

[M+CH3COO]-

628.29229

269.3

[M+Na-2H]-

590.25311

232.9

[M]+

569.27789

249.9

[M]-

569.27899

249.9

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

Schembl1843600

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe