CID 131762943

Tg(24:1(15z)/22:2(13z,16z)/o-18:0)

Structural Information

Molecular Formula
C67H126O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C67H126O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-37-39-42-45-48-51-54-57-60-66(68)71-64-65(63-70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)72-67(69)61-58-55-52-49-46-43-40-38-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,25-26,28-29,65H,4-16,18-19,21-24,27,30-64H2,1-3H3/b20-17-,28-25-,29-26-/t65-/m1/s1
InChIKey
MUZOUXWVQKQOLA-VMNTVSPWSA-N
Compound name
[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-octadecoxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1010.9605 Da
Monoisotopic Mass

28.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.9678 346.8
[M+Na]+ 1033.9497 349.1
[M-H]- 1009.9532 324.1
[M+NH4]+ 1028.9943 351.8
[M+K]+ 1049.9237 361.8
[M+H-H2O]+ 993.95776 345.4
[M+HCOO]- 1055.9587 341.7
[M+CH3COO]- 1069.9744 339.0
[M+Na-2H]- 1031.9352 321.1
[M]+ 1010.9600 349.0
[M]- 1010.9610 349.0
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

No patent data available for this compound.