CID 457503

2,2'-dithiobis(n-(3-(acetyloxy)propyl)benzamide)

Structural Information

Molecular Formula
C24H28N2O6S2
SMILES
CC(=O)OCCCNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NCCCOC(=O)C
InChI
InChI=1S/C24H28N2O6S2/c1-17(27)31-15-7-13-25-23(29)19-9-3-5-11-21(19)33-34-22-12-6-4-10-20(22)24(30)26-14-8-16-32-18(2)28/h3-6,9-12H,7-8,13-16H2,1-2H3,(H,25,29)(H,26,30)
InChIKey
UAICOZIKAKZIDY-UHFFFAOYSA-N
Compound name
3-[[2-[[2-(3-acetyloxypropylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]propyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

504.1389 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.14618 218.7
[M+Na]+ 527.12812 218.9
[M-H]- 503.13162 222.5
[M+NH4]+ 522.17272 224.1
[M+K]+ 543.10206 213.8
[M+H-H2O]+ 487.13616 208.5
[M+HCOO]- 549.13710 228.3
[M+CH3COO]- 563.15275 241.3
[M+Na-2H]- 525.11357 215.2
[M]+ 504.13835 225.8
[M]- 504.13945 225.8
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