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	215.6
[M+Na]+	537.10442	219.4
[M-H]-	513.10792	219.8
[M+NH4]+	532.14902	222.4
[M+K]+	553.07836	211.4
[M+H-H2O]+	497.11246	207.5
[M+HCOO]-	559.11340	217.5
[M+CH3COO]-	573.12905	242.4
[M+Na-2H]-	535.08987	213.0
[M]+	514.11465	223.4
[M]-	514.11575	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.12248

215.6

[M+Na]+

537.10442

219.4

[M-H]-

513.10792

219.8

[M+NH4]+

532.14902

222.4

[M+K]+

553.07836

211.4

[M+H-H2O]+

497.11246

207.5

[M+HCOO]-

559.11340

217.5

[M+CH3COO]-

573.12905

242.4

[M+Na-2H]-

535.08987

213.0

[M]+

514.11465

223.4

[M]-

514.11575

223.4

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

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