CID 81216

Dioctadecyl 3,3'-dithiodipropionate

Structural Information

Molecular Formula
C42H82O4S2
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCSSCCC(=O)OCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H82O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-48-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
InChIKey
XPNWIWHUGHAVLC-UHFFFAOYSA-N
Compound name
octadecyl 3-[(3-octadecoxy-3-oxopropyl)disulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

394
Patents

714.5654 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.57268 301.6
[M+Na]+ 737.55462 306.2
[M+NH4]+ 732.59922 302.2
[M+K]+ 753.52856 302.3
[M-H]- 713.55812 282.5
[M+Na-2H]- 735.54007 297.1
[M]+ 714.56485 297.7
[M]- 714.56595 297.7
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

patents stripe