CID 14486554

Phytyl tetradecanoate

Structural Information

Molecular Formula
C34H66O2
SMILES
CCCCCCCCCCCCCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C34H66O2/c1-7-8-9-10-11-12-13-14-15-16-17-27-34(35)36-29-28-33(6)26-20-25-32(5)24-19-23-31(4)22-18-21-30(2)3/h28,30-32H,7-27,29H2,1-6H3/b33-28+/t31-,32-/m1/s1
InChIKey
QYGFRANKWSAZOD-NTGYCHQQSA-N
Compound name
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

506.5063 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.51358 241.7
[M+Na]+ 529.49552 250.2
[M-H]- 505.49902 229.9
[M+NH4]+ 524.54012 247.0
[M+K]+ 545.46946 252.2
[M+H-H2O]+ 489.50356 244.0
[M+HCOO]- 551.50450 241.2
[M+CH3COO]- 565.52015 254.4
[M+Na-2H]- 527.48097 229.5
[M]+ 506.50575 242.8
[M]- 506.50685 242.8
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