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

3
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 193.0
[M+Na]+ 351.28698 192.8
[M-H]- 327.29048 188.2
[M+NH4]+ 346.33158 205.4
[M+K]+ 367.26092 190.4
[M+H-H2O]+ 311.29502 186.6
[M+HCOO]- 373.29596 205.1
[M+CH3COO]- 387.31161 213.1
[M+Na-2H]- 349.27243 185.3
[M]+ 328.29721 196.1
[M]- 328.29831 196.1
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.