CID 131839778

Ventosic acid

Structural Information

Molecular Formula
C22H44O6
SMILES
CCCCCCCCCC(C(CC(C(CCCCCCCC(=O)O)O)O)O)O
InChI
InChI=1S/C22H44O6/c1-2-3-4-5-6-8-11-14-18(23)20(25)17-21(26)19(24)15-12-9-7-10-13-16-22(27)28/h18-21,23-26H,2-17H2,1H3,(H,27,28)
InChIKey
ZBPHOPAOHAJOMC-UHFFFAOYSA-N
Compound name
9,10,12,13-tetrahydroxydocosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.31378 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.32106 209.4
[M+Na]+ 427.30300 206.5
[M-H]- 403.30650 200.0
[M+NH4]+ 422.34760 204.5
[M+K]+ 443.27694 203.3
[M+H-H2O]+ 387.31104 202.4
[M+HCOO]- 449.31198 202.7
[M+CH3COO]- 463.32763 217.9
[M+Na-2H]- 425.28845 199.5
[M]+ 404.31323 203.3
[M]- 404.31433 203.3
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

No patent data available for this compound.