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

327
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

literature stripe

Patent stripe

patents stripe