CID 56841203

94021-02-0

Structural Information

Molecular Formula
C22H40O7S
SMILES
CCCCCCCCCCCCC/C=C/CCCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H40O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-21(23)19-20(22(24)25)30(26,27)28/h14-15,20H,2-13,16-19H2,1H3,(H,24,25)(H,26,27,28)/b15-14+
InChIKey
XFKPHVFCDMPSOM-CCEZHUSRSA-N
Compound name
4-[(E)-octadec-4-enoxy]-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.24948 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.25676 212.6
[M+Na]+ 471.23870 216.6
[M-H]- 447.24220 205.5
[M+NH4]+ 466.28330 215.4
[M+K]+ 487.21264 213.9
[M+H-H2O]+ 431.24674 203.9
[M+HCOO]- 493.24768 219.7
[M+CH3COO]- 507.26333 224.6
[M+Na-2H]- 469.22415 200.6
[M]+ 448.24893 213.9
[M]- 448.25003 213.9
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.