CID 64320

Acetamidine, 2,2'-dithiobis(n-(1-adamantylmethyl)-, dihydrochloride, hemihydrate

Structural Information

Molecular Formula
C26H42N4S2
SMILES
C1C2CC3CC1CC(C2)(C3)CN=C(CSSCC(=NCC45CC6CC(C4)CC(C6)C5)N)N
InChI
InChI=1S/C26H42N4S2/c27-23(29-15-25-7-17-1-18(8-25)3-19(2-17)9-25)13-31-32-14-24(28)30-16-26-10-20-4-21(11-26)6-22(5-20)12-26/h17-22H,1-16H2,(H2,27,29)(H2,28,30)
InChIKey
OULNLBKZTPZSEI-UHFFFAOYSA-N
Compound name
N'-(1-adamantylmethyl)-2-[[2-(1-adamantylmethylimino)-2-aminoethyl]disulfanyl]ethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.2851 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.29238 175.4
[M+Na]+ 497.27432 163.3
[M-H]- 473.27782 160.0
[M+NH4]+ 492.31892 191.4
[M+K]+ 513.24826 161.2
[M+H-H2O]+ 457.28236 164.8
[M+HCOO]- 519.28330 158.2
[M+CH3COO]- 533.29895 172.5
[M+Na-2H]- 495.25977 187.9
[M]+ 474.28455 174.6
[M]- 474.28565 174.6
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.