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

4
Annotation Hits: 115
References: 11142
Patents: 330.3134 Da
Monoisotopic Mass: 5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	331.320676	193.2
[M+Na]+	353.302618	192.8
[M-H]-	329.306124	187.1
[M+NH4]+	348.347223	205.1
[M+K]+	369.276558	190.3
[M+H-H2O]+	313.310660	187.6
[M+HCOO]-	375.311601	203.1
[M+CH3COO]-	389.327251	211.0
[M+Na-2H]-	351.288066	187.2
[M]+	330.31285142	195.3
[M]-	330.31394858	195.3

Literature stripe

literature stripe

Patent stripe

patents stripe