CID 44145064

Einecs 300-086-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.29642 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.30370 221.9
[M+Na]+ 501.28564 225.0
[M-H]- 477.28914 213.2
[M+NH4]+ 496.33024 224.3
[M+K]+ 517.25958 223.6
[M+H-H2O]+ 461.29368 220.2
[M+HCOO]- 523.29462 227.4
[M+CH3COO]- 537.31027 231.7
[M+Na-2H]- 499.27109 208.5
[M]+ 478.29587 223.3
[M]- 478.29697 223.3
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

No patent data available for this compound.