CID 24837746

Phytyl dodecanoate

Structural Information

Molecular Formula
C32H62O2
SMILES
CCCCCCCCCCCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C32H62O2/c1-7-8-9-10-11-12-13-14-15-25-32(33)34-27-26-31(6)24-18-23-30(5)22-17-21-29(4)20-16-19-28(2)3/h26,28-30H,7-25,27H2,1-6H3/b31-26+/t29-,30-/m1/s1
InChIKey
AGWFXWWNJHQGIB-KONNFPMYSA-N
Compound name
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

478.47498 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.48226 234.7
[M+Na]+ 501.46420 243.5
[M-H]- 477.46770 223.7
[M+NH4]+ 496.50880 240.0
[M+K]+ 517.43814 244.7
[M+H-H2O]+ 461.47224 237.2
[M+HCOO]- 523.47318 235.0
[M+CH3COO]- 537.48883 248.8
[M+Na-2H]- 499.44965 223.4
[M]+ 478.47443 236.0
[M]- 478.47553 236.0
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