CID 12314226

Phytenic acid

Structural Information

Molecular Formula
C20H38O2
SMILES
C[C@@H](CCC[C@@H](C)CCC/C(=C/C(=O)O)/C)CCCC(C)C
InChI
InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/b19-15+/t17-,18-/m1/s1
InChIKey
WDWBNNBRPVEEOD-PFXVRADUSA-N
Compound name
(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

73
Patents

310.28717 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.29445 187.9
[M+Na]+ 333.27639 188.5
[M-H]- 309.27989 184.6
[M+NH4]+ 328.32099 201.9
[M+K]+ 349.25033 185.9
[M+H-H2O]+ 293.28443 181.7
[M+HCOO]- 355.28537 201.5
[M+CH3COO]- 369.30102 212.2
[M+Na-2H]- 331.26184 180.8
[M]+ 310.28662 190.7
[M]- 310.28772 190.7
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