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

403
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 302.3
[M+Na]+ 737.55462 302.2
[M-H]- 713.55812 277.1
[M+NH4]+ 732.59922 301.6
[M+K]+ 753.52856 308.1
[M+H-H2O]+ 697.56266 300.7
[M+HCOO]- 759.56360 302.3
[M+CH3COO]- 773.57925 282.6
[M+Na-2H]- 735.54007 279.6
[M]+ 714.56485 304.5
[M]- 714.56595 304.5
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