PubChemLite - Sar107375 (C24H30ClN5O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1S(=O)(=O)N[C@@H](CNC(=O)C2=CC=C(S2)Cl)C(=O)N3CCN(CC3)C)N4CCCC4=O

InChI

InChI=1S/C24H30ClN5O5S2/c1-16-18(30-10-4-7-22(30)31)5-3-6-20(16)37(34,35)27-17(24(33)29-13-11-28(2)12-14-29)15-26-23(32)19-8-9-21(25)36-19/h3,5-6,8-9,17,27H,4,7,10-15H2,1-2H3,(H,26,32)/t17-/m0/s1

InChIKey

CYVVCTRDWISRAC-KRWDZBQOSA-N

Compound name

5-chloro-N-[(2S)-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-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]+	568.14498	228.5
[M+Na]+	590.12692	231.1
[M-H]-	566.13042	237.0
[M+NH4]+	585.17152	232.8
[M+K]+	606.10086	226.0
[M+H-H2O]+	550.13496	221.9
[M+HCOO]-	612.13590	228.2
[M+CH3COO]-	626.15155	248.4
[M+Na-2H]-	588.11237	222.3
[M]+	567.13715	230.3
[M]-	567.13825	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.14498

228.5

[M+Na]+

590.12692

231.1

[M-H]-

566.13042

237.0

[M+NH4]+

585.17152

232.8

[M+K]+

606.10086

226.0

[M+H-H2O]+

550.13496

221.9

[M+HCOO]-

612.13590

228.2

[M+CH3COO]-

626.15155

248.4

[M+Na-2H]-

588.11237

222.3

[M]+

567.13715

230.3

[M]-

567.13825

230.3

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

Sar107375

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe