CID 5492848

Benzeneethanamine, beta,beta'-dithiobis(n,alpha-dimethyl-, dihydrochloride, (r-(r*,s*))-

Structural Information

Molecular Formula
C20H28N2S2
SMILES
C[C@@H]([C@@H](C1=CC=CC=C1)SS[C@H](C2=CC=CC=C2)[C@H](C)NC)NC
InChI
InChI=1S/C20H28N2S2/c1-15(21-3)19(17-11-7-5-8-12-17)23-24-20(16(2)22-4)18-13-9-6-10-14-18/h5-16,19-22H,1-4H3/t15-,16-,19-,20-/m0/s1
InChIKey
YVBDCJIORSABCM-FVCZOJIISA-N
Compound name
(1R,2S)-N-methyl-1-[[(1R,2S)-2-(methylamino)-1-phenylpropyl]disulfanyl]-1-phenylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.1694 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.17668 183.2
[M+Na]+ 383.15862 184.5
[M-H]- 359.16212 187.5
[M+NH4]+ 378.20322 195.1
[M+K]+ 399.13256 178.6
[M+H-H2O]+ 343.16666 174.5
[M+HCOO]- 405.16760 192.3
[M+CH3COO]- 419.18325 220.7
[M+Na-2H]- 381.14407 181.1
[M]+ 360.16885 183.5
[M]- 360.16995 183.5
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.