CID 3018525

Phytantriol

Structural Information

Molecular Formula
C20H42O3
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)(C(CO)O)O
InChI
InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3
InChIKey
CGIHFIDULQUVJG-UHFFFAOYSA-N
Compound name
3,7,11,15-tetramethylhexadecane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

114
References

10930
Patents

330.3134 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.32068 193.2
[M+Na]+ 353.30262 192.8
[M-H]- 329.30612 187.1
[M+NH4]+ 348.34722 205.1
[M+K]+ 369.27656 190.3
[M+H-H2O]+ 313.31066 187.6
[M+HCOO]- 375.31160 203.1
[M+CH3COO]- 389.32725 211.0
[M+Na-2H]- 351.28807 187.2
[M]+ 330.31285 195.3
[M]- 330.31395 195.3
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

patents stripe