CID 9805691

94213-67-9

Structural Information

Molecular Formula
C22H40O7S
SMILES
CCCCCCCC/C=C\CCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H40O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-22(25)20(19-21(23)24)30(26,27)28/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)(H,26,27,28)/b10-9-
InChIKey
TZPJSMIHSIHKEL-KTKRTIGZSA-N
Compound name
4-[(Z)-octadec-9-enoxy]-4-oxo-3-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

73
Patents

448.24948 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.25676 215.2
[M+Na]+ 471.23870 220.4
[M+NH4]+ 466.28330 218.0
[M+K]+ 487.21264 215.0
[M-H]- 447.24220 208.7
[M+Na-2H]- 469.22415 219.9
[M]+ 448.24893 214.2
[M]- 448.25003 214.2
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