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	323.1
[M+Na]+	795.57222	325.7
[M-H]-	771.57572	300.9
[M+NH4]+	790.61682	325.8
[M+K]+	811.54616	334.6
[M+H-H2O]+	755.58026	322.3
[M+HCOO]-	817.58120	311.1
[M+CH3COO]-	831.59685	298.0
[M+Na-2H]-	793.55767	302.9
[M]+	772.58245	324.9
[M]-	772.58355	325.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.59028

323.1

[M+Na]+

795.57222

325.7

[M-H]-

771.57572

300.9

[M+NH4]+

790.61682

325.8

[M+K]+

811.54616

334.6

[M+H-H2O]+

755.58026

322.3

[M+HCOO]-

817.58120

311.1

[M+CH3COO]-

831.59685

298.0

[M+Na-2H]-

793.55767

302.9

[M]+

772.58245

324.9

[M]-

772.58355

325.0

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

Patent stripe