PubChemLite - 2-(6-aminohexanoylamino)-n-[4-[[4-[3-(dimethylamino)propylcarbamoyl]thiazol-2-yl]carbamoyl]thiazol-2-yl]thiazole-4-carboxamide (C23H31N9O4S3)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNC(=O)C1=CSC(=N1)NC(=O)C2=CSC(=N2)NC(=O)C3=CSC(=N3)NC(=O)CCCCCN

InChI

InChI=1S/C23H31N9O4S3/c1-32(2)10-6-9-25-18(34)14-11-38-22(26-14)30-20(36)16-13-39-23(28-16)31-19(35)15-12-37-21(27-15)29-17(33)7-4-3-5-8-24/h11-13H,3-10,24H2,1-2H3,(H,25,34)(H,26,30,36)(H,27,29,33)(H,28,31,35)

InChIKey

GTWJSJMCWCJSNF-UHFFFAOYSA-N

Compound name

2-(6-aminohexanoylamino)-N-[4-[[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-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]+	594.17342	226.9
[M+Na]+	616.15536	228.2
[M-H]-	592.15886	233.7
[M+NH4]+	611.19996	230.9
[M+K]+	632.12930	223.7
[M+H-H2O]+	576.16340	218.7
[M+HCOO]-	638.16434	236.6
[M+CH3COO]-	652.17999	263.6
[M+Na-2H]-	614.14081	226.0
[M]+	593.16559	232.3
[M]-	593.16669	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.17342

226.9

[M+Na]+

616.15536

228.2

[M-H]-

592.15886

233.7

[M+NH4]+

611.19996

230.9

[M+K]+

632.12930

223.7

[M+H-H2O]+

576.16340

218.7

[M+HCOO]-

638.16434

236.6

[M+CH3COO]-

652.17999

263.6

[M+Na-2H]-

614.14081

226.0

[M]+

593.16559

232.3

[M]-

593.16669

232.3

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

2-(6-aminohexanoylamino)-n-[4-[[4-[3-(dimethylamino)propylcarbamoyl]thiazol-2-yl]carbamoyl]thiazol-2-yl]thiazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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