PubChemLite - 64058-79-3 (C30H50N4S2)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)CCCN=C(CSSCC(=NCCCC45CC6CC(C4)CC(C6)C5)N)N

InChI

InChI=1S/C30H50N4S2/c31-27(33-5-1-3-29-13-21-7-22(14-29)9-23(8-21)15-29)19-35-36-20-28(32)34-6-2-4-30-16-24-10-25(17-30)12-26(11-24)18-30/h21-26H,1-20H2,(H2,31,33)(H2,32,34)

InChIKey

CSHYCXKCKLBVIV-UHFFFAOYSA-N

Compound name

N'-[3-(1-adamantyl)propyl]-2-[[2-[3-(1-adamantyl)propylimino]-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]+	531.35498	188.0
[M+Na]+	553.33692	174.1
[M-H]-	529.34042	171.6
[M+NH4]+	548.38152	201.9
[M+K]+	569.31086	171.6
[M+H-H2O]+	513.34496	176.8
[M+HCOO]-	575.34590	169.5
[M+CH3COO]-	589.36155	183.6
[M+Na-2H]-	551.32237	199.0
[M]+	530.34715	187.8
[M]-	530.34825	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.35498

188.0

[M+Na]+

553.33692

174.1

[M-H]-

529.34042

171.6

[M+NH4]+

548.38152

201.9

[M+K]+

569.31086

171.6

[M+H-H2O]+

513.34496

176.8

[M+HCOO]-

575.34590

169.5

[M+CH3COO]-

589.36155

183.6

[M+Na-2H]-

551.32237

199.0

[M]+

530.34715

187.8

[M]-

530.34825

187.8

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

64058-79-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe