PubChemLite - 793710-14-2 (C40H82N2O7P2S4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCOP(=S)(OCCCCCCCC)SCCC(=O)NCOCNC(=O)CCSP(=S)(OCCCCCCCC)OCCCCCCCC

InChI

InChI=1S/C40H82N2O7P2S4/c1-5-9-13-17-21-25-31-46-50(52,47-32-26-22-18-14-10-6-2)54-35-29-39(43)41-37-45-38-42-40(44)30-36-55-51(53,48-33-27-23-19-15-11-7-3)49-34-28-24-20-16-12-8-4/h5-38H2,1-4H3,(H,41,43)(H,42,44)

InChIKey

ZPYXJFWMHVMKNG-UHFFFAOYSA-N

Compound name

3-dioctoxyphosphinothioylsulfanyl-N-[(3-dioctoxyphosphinothioylsulfanylpropanoylamino)methoxymethyl]propanamide

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]+	893.45528	313.0
[M+Na]+	915.43722	307.6
[M-H]-	891.44072	293.3
[M+NH4]+	910.48182	314.3
[M+K]+	931.41116	314.2
[M+H-H2O]+	875.44526	294.6
[M+HCOO]-	937.44620	310.9
[M+CH3COO]-	951.46185	304.8
[M+Na-2H]-	913.42267	286.4
[M]+	892.44745	313.6
[M]-	892.44855	313.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

893.45528

313.0

[M+Na]+

915.43722

307.6

[M-H]-

891.44072

293.3

[M+NH4]+

910.48182

314.3

[M+K]+

931.41116

314.2

[M+H-H2O]+

875.44526

294.6

[M+HCOO]-

937.44620

310.9

[M+CH3COO]-

951.46185

304.8

[M+Na-2H]-

913.42267

286.4

[M]+

892.44745

313.6

[M]-

892.44855

313.6

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

793710-14-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe