CID 115480

Dilauryl thiomalate

Structural Information

Molecular Formula
C28H54O4S
SMILES
CCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCC)S
InChI
InChI=1S/C28H54O4S/c1-3-5-7-9-11-13-15-17-19-21-23-31-27(29)25-26(33)28(30)32-24-22-20-18-16-14-12-10-8-6-4-2/h26,33H,3-25H2,1-2H3
InChIKey
CMMCURXIPYQGBX-UHFFFAOYSA-N
Compound name
didodecyl 2-sulfanylbutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

486.37427 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.38155 232.5
[M+Na]+ 509.36349 246.1
[M-H]- 485.36699 225.8
[M+NH4]+ 504.40809 243.4
[M+K]+ 525.33743 225.2
[M+H-H2O]+ 469.37153 223.5
[M+HCOO]- 531.37247 245.7
[M+CH3COO]- 545.38812 242.5
[M+Na-2H]- 507.34894 222.3
[M]+ 486.37372 243.2
[M]- 486.37482 243.2
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