CID 3009840

Ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxo-ethyl)amino]disulfanyl]amino]acetate

Structural Information

Molecular Formula
C22H28N2O4S2
SMILES
CCOC(=O)CN(CC1=CC=CC=C1)SSN(CC2=CC=CC=C2)CC(=O)OCC
InChI
InChI=1S/C22H28N2O4S2/c1-3-27-21(25)17-23(15-19-11-7-5-8-12-19)29-30-24(18-22(26)28-4-2)16-20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKey
UVKZUGIUTVMKTB-UHFFFAOYSA-N
Compound name
ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxoethyl)amino]disulfanyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

448.14905 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.15633 207.5
[M+Na]+ 471.13827 208.3
[M-H]- 447.14177 214.1
[M+NH4]+ 466.18287 216.6
[M+K]+ 487.11221 204.8
[M+H-H2O]+ 431.14631 197.0
[M+HCOO]- 493.14725 220.1
[M+CH3COO]- 507.16290 236.1
[M+Na-2H]- 469.12372 205.9
[M]+ 448.14850 215.7
[M]- 448.14960 215.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe