CID 457504

Butanoic acid, dithiobis(2,1-phenylenecarbonylimino-3,1-propanediyl) ester

Structural Information

Molecular Formula
C28H36N2O6S2
SMILES
CCCC(=O)OCCCNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NCCCOC(=O)CCC
InChI
InChI=1S/C28H36N2O6S2/c1-3-11-25(31)35-19-9-17-29-27(33)21-13-5-7-15-23(21)37-38-24-16-8-6-14-22(24)28(34)30-18-10-20-36-26(32)12-4-2/h5-8,13-16H,3-4,9-12,17-20H2,1-2H3,(H,29,33)(H,30,34)
InChIKey
AOLBBZSTKGDVSM-UHFFFAOYSA-N
Compound name
3-[[2-[[2-(3-butanoyloxypropylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]propyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.2015 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.20878 234.3
[M+Na]+ 583.19072 232.7
[M-H]- 559.19422 237.2
[M+NH4]+ 578.23532 237.4
[M+K]+ 599.16466 226.9
[M+H-H2O]+ 543.19876 223.4
[M+HCOO]- 605.19970 242.6
[M+CH3COO]- 619.21535 252.4
[M+Na-2H]- 581.17617 229.3
[M]+ 560.20095 242.7
[M]- 560.20205 242.7
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.