CID 64454

2,2'-dithiobis(n-(3,5-dimethyl)-1-adamantylmethylacetamidine) dihydrochloride hydrate

Structural Information

Molecular Formula
C30H50N4S2
SMILES
CC12CC3CC(C1)(CC(C3)(C2)CN=C(CSSCC(=NCC45CC6CC(C4)(CC(C6)(C5)C)C)N)N)C
InChI
InChI=1S/C30H50N4S2/c1-25-5-21-6-26(2,13-25)16-29(9-21,15-25)19-33-23(31)11-35-36-12-24(32)34-20-30-10-22-7-27(3,17-30)14-28(4,8-22)18-30/h21-22H,5-20H2,1-4H3,(H2,31,33)(H2,32,34)
InChIKey
RPPNTCCRHMIEEE-UHFFFAOYSA-N
Compound name
2-[[2-amino-2-[(3,5-dimethyl-1-adamantyl)methylimino]ethyl]disulfanyl]-N'-[(3,5-dimethyl-1-adamantyl)methyl]ethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.3477 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.35498 191.3
[M+Na]+ 553.33692 182.7
[M-H]- 529.34042 174.9
[M+NH4]+ 548.38152 210.8
[M+K]+ 569.31086 179.1
[M+H-H2O]+ 513.34496 175.5
[M+HCOO]- 575.34590 172.3
[M+CH3COO]- 589.36155 187.7
[M+Na-2H]- 551.32237 205.1
[M]+ 530.34715 193.1
[M]- 530.34825 193.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.