CID 465367

3-[(1-{2-[2-(2-ethoxycarbonyl-ethylcarbamoyl)-phenyldisulfanyl]-phenyl}-methanoyl)-amino]-propionic acid ethyl ester

Structural Information

Molecular Formula
C24H28N2O6S2
SMILES
CCOC(=O)CCNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NCCC(=O)OCC
InChI
InChI=1S/C24H28N2O6S2/c1-3-31-21(27)13-15-25-23(29)17-9-5-7-11-19(17)33-34-20-12-8-6-10-18(20)24(30)26-16-14-22(28)32-4-2/h5-12H,3-4,13-16H2,1-2H3,(H,25,29)(H,26,30)
InChIKey
WSEKIFJOPYPPOX-UHFFFAOYSA-N
Compound name
ethyl 3-[[2-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

504.1389 Da
Monoisotopic Mass

3.0
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

No patent data available for this compound.