PubChemLite - 2,2'-dithiobis(n-octadecylbenzamide) (C50H84N2O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C50H84N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-51-49(53)45-39-33-35-41-47(45)55-56-48-42-36-34-40-46(48)50(54)52-44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-42H,3-32,37-38,43-44H2,1-2H3,(H,51,53)(H,52,54)

InChIKey

YGACTXHVWQMRJZ-UHFFFAOYSA-N

Compound name

N-octadecyl-2-[[2-(octadecylcarbamoyl)phenyl]disulfanyl]benzamide

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]+	809.60468	300.0
[M+Na]+	831.58662	290.1
[M-H]-	807.59012	298.0
[M+NH4]+	826.63122	304.2
[M+K]+	847.56056	277.3
[M+H-H2O]+	791.59466	285.7
[M+HCOO]-	853.59560	311.8
[M+CH3COO]-	867.61125	304.6
[M+Na-2H]-	829.57207	287.2
[M]+	808.59685	312.6
[M]-	808.59795	312.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

809.60468

300.0

[M+Na]+

831.58662

290.1

[M-H]-

807.59012

298.0

[M+NH4]+

826.63122

304.2

[M+K]+

847.56056

277.3

[M+H-H2O]+

791.59466

285.7

[M+HCOO]-

853.59560

311.8

[M+CH3COO]-

867.61125

304.6

[M+Na-2H]-

829.57207

287.2

[M]+

808.59685

312.6

[M]-

808.59795

312.6

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

2,2'-dithiobis(n-octadecylbenzamide)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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