64058-80-6 (C28H46N4S4)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)SCCN=C(CSSCC(=NCCSC45CC6CC(C4)CC(C6)C5)N)N

InChI

InChI=1S/C28H46N4S4/c29-25(31-1-3-33-27-11-19-5-20(12-27)7-21(6-19)13-27)17-35-36-18-26(30)32-2-4-34-28-14-22-8-23(15-28)10-24(9-22)16-28/h19-24H,1-18H2,(H2,29,31)(H2,30,32)

InChIKey

ZDSMPYUMEFVGOK-UHFFFAOYSA-N

Compound name

N'-[2-(1-adamantylsulfanyl)ethyl]-2-[[2-[2-(1-adamantylsulfanyl)ethylimino]-2-aminoethyl]disulfanyl]ethanimidamide

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]+	567.267836	182.8
[M+Na]+	589.249778	169.1
[M-H]-	565.253284	163.0
[M+NH4]+	584.294383	194.2
[M+K]+	605.223718	167.6
[M+H-H2O]+	549.257820	176.0
[M+HCOO]-	611.258761	157.8
[M+CH3COO]-	625.274411	177.3
[M+Na-2H]-	587.235226	202.4
[M]+	566.26001142	183.3
[M]-	566.26110858	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.267836

182.8

[M+Na]+

589.249778

169.1

[M-H]-

565.253284

163.0

[M+NH4]+

584.294383

194.2

[M+K]+

605.223718

167.6

[M+H-H2O]+

549.257820

176.0

[M+HCOO]-

611.258761

157.8

[M+CH3COO]-

625.274411

177.3

[M+Na-2H]-

587.235226

202.4

[M]+

566.26001142

183.3

[M]-

566.26110858

183.3

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

64058-80-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe