PubChemLite - Chembl68260 (C25H33N7O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H33N7O4S/c1-15-19(12-22(37-15)27-16(2)33)23(34)28-17-11-21(32(6)13-17)25(36)29-18-10-20(31(5)14-18)24(35)26-8-7-9-30(3)4/h10-14H,7-9H2,1-6H3,(H,26,35)(H,27,33)(H,28,34)(H,29,36)

InChIKey

NJKJGUVMXONKIY-UHFFFAOYSA-N

Compound name

4-[[4-[(5-acetamido-2-methylthiophene-3-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-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]+	528.23873	229.7
[M+Na]+	550.22067	232.7
[M-H]-	526.22417	240.8
[M+NH4]+	545.26527	238.1
[M+K]+	566.19461	231.3
[M+H-H2O]+	510.22871	220.8
[M+HCOO]-	572.22965	250.6
[M+CH3COO]-	586.24530	260.5
[M+Na-2H]-	548.20612	222.7
[M]+	527.23090	237.6
[M]-	527.23200	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.23873

229.7

[M+Na]+

550.22067

232.7

[M-H]-

526.22417

240.8

[M+NH4]+

545.26527

238.1

[M+K]+

566.19461

231.3

[M+H-H2O]+

510.22871

220.8

[M+HCOO]-

572.22965

250.6

[M+CH3COO]-

586.24530

260.5

[M+Na-2H]-

548.20612

222.7

[M]+

527.23090

237.6

[M]-

527.23200

237.6

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

Chembl68260

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe