CID 131756265

1-stearoyl-2-adrenoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C61H112O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C61H112O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,19,25,28,31-32,37,40,59H,4-15,17-18,20-24,26-27,29-30,33-36,38-39,41-58H2,1-3H3/b19-16-,28-25-,32-31-,40-37-/t59-/m1/s1
InChIKey
HLHOFQHIUQLVAE-RHNCSCFFSA-N
Compound name
[(2R)-1-octadecanoyloxy-3-octadecoxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

924.85095 Da
Monoisotopic Mass

24.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.85823 328.0
[M+Na]+ 947.84017 331.8
[M-H]- 923.84367 308.2
[M+NH4]+ 942.88477 333.2
[M+K]+ 963.81411 341.6
[M+H-H2O]+ 907.84821 327.1
[M+HCOO]- 969.84915 325.7
[M+CH3COO]- 983.86480 324.0
[M+Na-2H]- 945.82562 304.7
[M]+ 924.85040 329.1
[M]- 924.85150 329.1
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.