PubChemLite - Chembl306693 (C24H31N7O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(S1)NC(=O)C2=CC(=CN2C)NC=O)C(=O)NC3=CN(C(=C3)C(=O)NCCCN(C)C)C

InChI

InChI=1S/C24H31N7O4S/c1-15-18(11-21(36-15)28-24(35)20-9-16(26-14-32)12-30(20)4)22(33)27-17-10-19(31(5)13-17)23(34)25-7-6-8-29(2)3/h9-14H,6-8H2,1-5H3,(H,25,34)(H,26,32)(H,27,33)(H,28,35)

InChIKey

LLEVAJWDFMUHBL-UHFFFAOYSA-N

Compound name

N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-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]+	514.22308	224.6
[M+Na]+	536.20502	228.3
[M-H]-	512.20852	235.7
[M+NH4]+	531.24962	233.5
[M+K]+	552.17896	226.3
[M+H-H2O]+	496.21306	215.5
[M+HCOO]-	558.21400	246.7
[M+CH3COO]-	572.22965	257.5
[M+Na-2H]-	534.19047	218.8
[M]+	513.21525	232.7
[M]-	513.21635	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.22308

224.6

[M+Na]+

536.20502

228.3

[M-H]-

512.20852

235.7

[M+NH4]+

531.24962

233.5

[M+K]+

552.17896

226.3

[M+H-H2O]+

496.21306

215.5

[M+HCOO]-

558.21400

246.7

[M+CH3COO]-

572.22965

257.5

[M+Na-2H]-

534.19047

218.8

[M]+

513.21525

232.7

[M]-

513.21635

232.7

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

Chembl306693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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