PubChemLite - Hexanoic acid, dithiobis(2,1-phenylenecarbonylimino-3,1-propanediyl) ester (C32H44N2O6S2)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)OCCCNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NCCCOC(=O)CCCCC

InChI

InChI=1S/C32H44N2O6S2/c1-3-5-7-19-29(35)39-23-13-21-33-31(37)25-15-9-11-17-27(25)41-42-28-18-12-10-16-26(28)32(38)34-22-14-24-40-30(36)20-8-6-4-2/h9-12,15-18H,3-8,13-14,19-24H2,1-2H3,(H,33,37)(H,34,38)

InChIKey

FEQZRWCLMFZYFZ-UHFFFAOYSA-N

Compound name

3-[[2-[[2-(3-hexanoyloxypropylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]propyl hexanoate

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]+	617.27138	249.5
[M+Na]+	639.25332	246.1
[M-H]-	615.25682	251.6
[M+NH4]+	634.29792	250.3
[M+K]+	655.22726	239.6
[M+H-H2O]+	599.26136	238.0
[M+HCOO]-	661.26230	256.6
[M+CH3COO]-	675.27795	263.4
[M+Na-2H]-	637.23877	243.1
[M]+	616.26355	259.2
[M]-	616.26465	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.27138

249.5

[M+Na]+

639.25332

246.1

[M-H]-

615.25682

251.6

[M+NH4]+

634.29792

250.3

[M+K]+

655.22726

239.6

[M+H-H2O]+

599.26136

238.0

[M+HCOO]-

661.26230

256.6

[M+CH3COO]-

675.27795

263.4

[M+Na-2H]-

637.23877

243.1

[M]+

616.26355

259.2

[M]-

616.26465

259.2

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

Hexanoic acid, dithiobis(2,1-phenylenecarbonylimino-3,1-propanediyl) ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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