PubChemLite - Asp8302 (C26H32ClN7O3S2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCCN1CC2=C(N=C(S2)NC(=O)C3=CN=C(C=N3)N4CCN([C@H](C4)C)CCC(=O)O)C5=CC(=CS5)Cl

InChI

InChI=1S/C26H32ClN7O3S2/c1-16-4-3-6-33(16)14-21-24(20-10-18(27)15-38-20)30-26(39-21)31-25(37)19-11-29-22(12-28-19)34-9-8-32(17(2)13-34)7-5-23(35)36/h10-12,15-17H,3-9,13-14H2,1-2H3,(H,35,36)(H,30,31,37)/t16-,17+/m1/s1

InChIKey

QEVOTPLHYBIHKJ-SJORKVTESA-N

Compound name

3-[(2S)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]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]+	590.17698	229.0
[M+Na]+	612.15892	235.7
[M-H]-	588.16242	238.1
[M+NH4]+	607.20352	231.3
[M+K]+	628.13286	229.0
[M+H-H2O]+	572.16696	221.7
[M+HCOO]-	634.16790	228.1
[M+CH3COO]-	648.18355	234.0
[M+Na-2H]-	610.14437	217.3
[M]+	589.16915	233.1
[M]-	589.17025	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.17698

229.0

[M+Na]+

612.15892

235.7

[M-H]-

588.16242

238.1

[M+NH4]+

607.20352

231.3

[M+K]+

628.13286

229.0

[M+H-H2O]+

572.16696

221.7

[M+HCOO]-

634.16790

228.1

[M+CH3COO]-

648.18355

234.0

[M+Na-2H]-

610.14437

217.3

[M]+

589.16915

233.1

[M]-

589.17025

233.1

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

Asp8302

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe