CID 90944

Butanedioic acid, sulfo-, 1,4-didecyl ester, calcium salt

Structural Information

Molecular Formula
C24H46O7S
SMILES
CCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCC)S(=O)(=O)O
InChI
InChI=1S/C24H46O7S/c1-3-5-7-9-11-13-15-17-19-30-23(25)21-22(32(27,28)29)24(26)31-20-18-16-14-12-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,27,28,29)
InChIKey
HWJHLQSSWFHRQU-UHFFFAOYSA-N
Compound name
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

320
Patents

478.29642 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.30370 223.8
[M+Na]+ 501.28564 228.0
[M-H]- 477.28914 215.7
[M+NH4]+ 496.33024 228.5
[M+K]+ 517.25958 226.4
[M+H-H2O]+ 461.29368 223.4
[M+HCOO]- 523.29462 231.1
[M+CH3COO]- 537.31027 233.3
[M+Na-2H]- 499.27109 211.2
[M]+ 478.29587 226.5
[M]- 478.29697 226.5
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