CID 140471960

Phytyl decanoate

Structural Information

Molecular Formula
C30H58O2
SMILES
CCCCCCCCCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C30H58O2/c1-7-8-9-10-11-12-13-23-30(31)32-25-24-29(6)22-16-21-28(5)20-15-19-27(4)18-14-17-26(2)3/h24,26-28H,7-23,25H2,1-6H3/b29-24+/t27-,28-/m1/s1
InChIKey
VQNBYXCYEWSWMZ-JNXGHUNNSA-N
Compound name
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

450.4437 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.45098 227.1
[M+Na]+ 473.43292 234.6
[M+NH4]+ 468.47752 234.6
[M+K]+ 489.40686 232.3
[M-H]- 449.43642 220.8
[M+Na-2H]- 471.41837 223.2
[M]+ 450.44315 229.6
[M]- 450.44425 229.6
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