PubChemLite - 35318-10-6 (C44H88N2S4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCN(C(C)C)C(=S)SSC(=S)N(CCCCCCCCCCCCCCCCCC)C(C)C

InChI

InChI=1S/C44H88N2S4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(41(3)4)43(47)49-50-44(48)46(42(5)6)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h41-42H,7-40H2,1-6H3

InChIKey

PAHVWNRWGPYIMP-UHFFFAOYSA-N

Compound name

[octadecyl(propan-2-yl)carbamothioyl]sulfanyl N-octadecyl-N-propan-2-ylcarbamodithioate

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]+	773.59028	329.5
[M+Na]+	795.57222	342.7
[M+NH4]+	790.61682	333.9
[M+K]+	811.54616	333.0
[M-H]-	771.57572	317.5
[M+Na-2H]-	793.55767	326.3
[M]+	772.58245	329.4
[M]-	772.58355	329.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.59028

329.5

[M+Na]+

795.57222

342.7

[M+NH4]+

790.61682

333.9

[M+K]+

811.54616

333.0

[M-H]-

771.57572

317.5

[M+Na-2H]-

793.55767

326.3

[M]+

772.58245

329.4

[M]-

772.58355

329.4

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

35318-10-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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