CID 131757718

1-behenoyl-2-a-linolenoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C61H114O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H114O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h9,12,18,21,27,33,59H,4-8,10-11,13-17,19-20,22-26,28-32,34-58H2,1-3H3/b12-9-,21-18-,33-27-/t59-/m1/s1
InChIKey
SCMQOOVUTQRBPX-HAPINPQDSA-N
Compound name
[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-octadecoxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

926.86664 Da
Monoisotopic Mass

25.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.87392 330.1
[M+Na]+ 949.85586 333.3
[M-H]- 925.85936 309.5
[M+NH4]+ 944.90046 335.1
[M+K]+ 965.82980 343.7
[M+H-H2O]+ 909.86390 329.2
[M+HCOO]- 971.86484 327.0
[M+CH3COO]- 985.88049 324.9
[M+Na-2H]- 947.84131 306.3
[M]+ 926.86609 331.4
[M]- 926.86719 331.4
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.