PubChemLite - 115104-28-4 (C26H27ClN2O3S2)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CCSC(C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O

InChI

InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+

InChIKey

AXUZQJFHDNNPFG-UXBLZVDNSA-N

Compound name

3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic 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]+	515.12248	216.0
[M+Na]+	537.10442	227.5
[M+NH4]+	532.14902	222.2
[M+K]+	553.07836	216.0
[M-H]-	513.10792	219.5
[M+Na-2H]-	535.08987	221.3
[M]+	514.11465	219.8
[M]-	514.11575	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.12248

216.0

[M+Na]+

537.10442

227.5

[M+NH4]+

532.14902

222.2

[M+K]+

553.07836

216.0

[M-H]-

513.10792

219.5

[M+Na-2H]-

535.08987

221.3

[M]+

514.11465

219.8

[M]-

514.11575

219.8

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

115104-28-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe