PubChemLite - Chembl390029 (C25H24N8O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NNC(=O)CSC2=NN=C(N2NC(=O)C3=CC=CC=C3)CC4=CSC(=N4)NCCC(=O)O

InChI

InChI=1S/C25H24N8O5S2/c34-20(29-30-22(37)16-7-3-1-4-8-16)15-40-25-31-28-19(33(25)32-23(38)17-9-5-2-6-10-17)13-18-14-39-24(27-18)26-12-11-21(35)36/h1-10,14H,11-13,15H2,(H,26,27)(H,29,34)(H,30,37)(H,32,38)(H,35,36)

InChIKey

RUELYCLIURLCMC-UHFFFAOYSA-N

Compound name

3-[[4-[[4-benzamido-5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid

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]+	581.13838	221.5
[M+Na]+	603.12032	224.2
[M-H]-	579.12382	229.1
[M+NH4]+	598.16492	221.7
[M+K]+	619.09426	218.4
[M+H-H2O]+	563.12836	212.3
[M+HCOO]-	625.12930	233.3
[M+CH3COO]-	639.14495	253.7
[M+Na-2H]-	601.10577	222.4
[M]+	580.13055	225.9
[M]-	580.13165	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.13838

221.5

[M+Na]+

603.12032

224.2

[M-H]-

579.12382

229.1

[M+NH4]+

598.16492

221.7

[M+K]+

619.09426

218.4

[M+H-H2O]+

563.12836

212.3

[M+HCOO]-

625.12930

233.3

[M+CH3COO]-

639.14495

253.7

[M+Na-2H]-

601.10577

222.4

[M]+

580.13055

225.9

[M]-

580.13165

225.9

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

Chembl390029

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe