CID 457506

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

Structural Information

Molecular Formula
C34H48N2O6S2
SMILES
CCCCCCC(=O)OCCCNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NCCCOC(=O)CCCCCC
InChI
InChI=1S/C34H48N2O6S2/c1-3-5-7-9-21-31(37)41-25-15-23-35-33(39)27-17-11-13-19-29(27)43-44-30-20-14-12-18-28(30)34(40)36-24-16-26-42-32(38)22-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-26H2,1-2H3,(H,35,39)(H,36,40)
InChIKey
GBRPQGVGUXTSPX-UHFFFAOYSA-N
Compound name
3-[[2-[[2-(3-heptanoyloxypropylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]propyl heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.29535 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.30263 257.0
[M+Na]+ 667.28457 252.7
[M-H]- 643.28807 258.6
[M+NH4]+ 662.32917 256.6
[M+K]+ 683.25851 245.9
[M+H-H2O]+ 627.29261 245.1
[M+HCOO]- 689.29355 263.4
[M+CH3COO]- 703.30920 268.8
[M+Na-2H]- 665.27002 249.8
[M]+ 644.29480 267.3
[M]- 644.29590 267.3
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.