CID 85985599

Omega-hydroxyphytanate

Structural Information

Molecular Formula
C20H40O3
SMILES
CC(CCCC(C)CCCC(C)CO)CCCC(C)CC(=O)O
InChI
InChI=1S/C20H40O3/c1-16(10-6-12-18(3)14-20(22)23)8-5-9-17(2)11-7-13-19(4)15-21/h16-19,21H,5-15H2,1-4H3,(H,22,23)
InChIKey
CBZPGRKSSXCZLI-UHFFFAOYSA-N
Compound name
16-hydroxy-3,7,11,15-tetramethylhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

328.29776 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.30504 189.0
[M+Na]+ 351.28698 193.5
[M+NH4]+ 346.33158 192.6
[M+K]+ 367.26092 189.4
[M-H]- 327.29048 185.0
[M+Na-2H]- 349.27243 185.9
[M]+ 328.29721 187.9
[M]- 328.29831 187.9
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